From 2d496ee9612a6e9059dabc0c81493c406991924d Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Tue, 5 Sep 2023 17:45:36 -0400 Subject: [PATCH 1/5] avoid stars in basis set names --- lib/basis/{6-311g**.g94 => 6-311gss.g94} | 0 lib/basis/{6-31G*.g94 => 6-31Gs.g94} | 0 lib/basis/{6-31g*.g94 => 6-31gs.g94} | 0 lib/basis/{6-31g**.g94 => 6-31gss.g94} | 0 tests/unit/fixture.h | 2 +- tests/unit/test-basis.cc | 6 +++--- 6 files changed, 4 insertions(+), 4 deletions(-) rename lib/basis/{6-311g**.g94 => 6-311gss.g94} (100%) rename lib/basis/{6-31G*.g94 => 6-31Gs.g94} (100%) rename lib/basis/{6-31g*.g94 => 6-31gs.g94} (100%) rename lib/basis/{6-31g**.g94 => 6-31gss.g94} (100%) diff --git a/lib/basis/6-311g**.g94 b/lib/basis/6-311gss.g94 similarity index 100% rename from lib/basis/6-311g**.g94 rename to lib/basis/6-311gss.g94 diff --git a/lib/basis/6-31G*.g94 b/lib/basis/6-31Gs.g94 similarity index 100% rename from lib/basis/6-31G*.g94 rename to lib/basis/6-31Gs.g94 diff --git a/lib/basis/6-31g*.g94 b/lib/basis/6-31gs.g94 similarity index 100% rename from lib/basis/6-31g*.g94 rename to lib/basis/6-31gs.g94 diff --git a/lib/basis/6-31g**.g94 b/lib/basis/6-31gss.g94 similarity index 100% rename from lib/basis/6-31g**.g94 rename to lib/basis/6-31gss.g94 diff --git a/tests/unit/fixture.h b/tests/unit/fixture.h index 6e2512a8f..210717885 100644 --- a/tests/unit/fixture.h +++ b/tests/unit/fixture.h @@ -21,7 +21,7 @@ namespace unit { class DefaultFixture { public: DefaultFixture() : atoms{ {8, 0.,0.,0.}, {8, 0.,0.,2.}, {1, 0.,-1.,-1.}, {1, 0.,1.,3.}}, - obs("6-31g*", atoms), + obs("6-31gs", atoms), dfbs("aug-cc-pvdz", atoms) {} protected: std::vector atoms; diff --git a/tests/unit/test-basis.cc b/tests/unit/test-basis.cc index 1558564bf..70c683557 100644 --- a/tests/unit/test-basis.cc +++ b/tests/unit/test-basis.cc @@ -13,10 +13,10 @@ TEST_CASE("Basis", "[basis]") { REQUIRE(bs.nbf() > 0); }; for(auto&& bs_name : {"3-21g", - "6-311g**", + "6-311gss", "6-31g", - "6-31g*", - "6-31g**", + "6-31gs", + "6-31gss", "ano-rcc", "aug-cc-pv5z-cabs", "aug-cc-pvdz-cabs", From cd1ec2c41db7229a27db6ec9216803829d8a4412 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Tue, 5 Sep 2023 17:59:00 -0400 Subject: [PATCH 2/5] adapt Libint library and buildsystem for Windows --- .github/workflows/cmake.yml | 23 +++++++++++++ export/cmake/CMakeLists.txt.export | 54 +++++++++++++++++++++++++++++- include/libint2/basis.h.in | 20 ++++++++--- include/libint2/boys.h | 13 +++++-- include/libint2/util/memory.h | 4 +++ include/libint2/util/vector_x86.h | 4 ++- python/CMakeLists.txt | 23 ++++++++++++- python/src/libint2/engine.cc | 6 ++++ python/src/libint2/libint2.cc | 6 ++++ tests/eri/test.cc | 37 +++++++++++++++++++- tests/unit/test-2body.cc | 2 ++ 11 files changed, 181 insertions(+), 11 deletions(-) diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml index 1ee42a783..b23e9ad82 100644 --- a/.github/workflows/cmake.yml +++ b/.github/workflows/cmake.yml @@ -175,6 +175,20 @@ jobs: # note full paths depend on setup-miniconda: # * Miniforge is miniconda3 vs. Miniconda is miniconda + - runs-on: windows-latest + lane: windows-clang-cl + libargs: > + -GNinja + -DCMAKE_BUILD_TYPE=Release + -DBUILD_SHARED_LIBS=OFF + -DCMAKE_CXX_COMPILER=clang-cl + -DCMAKE_C_COMPILER=clang-cl + testargs: > + -GNinja + -DCMAKE_BUILD_TYPE=Release + -DCMAKE_CXX_COMPILER=clang-cl + -DCMAKE_C_COMPILER=clang-cl + - runs-on: macos-latest lane: macos-clang libargs: > @@ -217,6 +231,9 @@ jobs: - pybind11 #- dpcpp_linux-64 EOF + if [[ "${{ runner.os }}" == "Windows" ]]; then + sed -i "s/- cxx/#- cxx/g" export.yaml + fi if [[ "${{ matrix.cfg.lane }}" == "ubuntu-intel" ]]; then sed -i "s/#- dpcpp_linux-64/- dpcpp_linux-64/g" export.yaml fi @@ -239,6 +256,12 @@ jobs: conda info conda list + - name: Prepare compiler environment for Windows + if: ${{ runner.os == 'Windows' }} + uses: ilammy/msvc-dev-cmd@v1 + with: + arch: x64 + - uses: actions/download-artifact@v3 with: name: Linux-g++-10 diff --git a/export/cmake/CMakeLists.txt.export b/export/cmake/CMakeLists.txt.export index ccc6b2d3d..4347e5fdc 100644 --- a/export/cmake/CMakeLists.txt.export +++ b/export/cmake/CMakeLists.txt.export @@ -205,12 +205,29 @@ if(BUILD_SHARED_LIBS OR LIBINT2_BUILD_SHARED_AND_STATIC_LIBS OR LIBINT2_PYTHON) set_target_properties(libint2_obj PROPERTIES POSITION_INDEPENDENT_CODE ON) endif() +if (MSVC) + set_target_properties( + libint2_obj + PROPERTIES + # Increase stack size from 1 MB to 4 MB + LINK_FLAGS "/STACK:4194304" + ) +endif() + # shared and static libraries built from the same object files if (LIBINT2_BUILD_SHARED_AND_STATIC_LIBS) add_library(libint2 SHARED $) set_target_properties(libint2 PROPERTIES LIBRARY_OUTPUT_NAME int2) + if(MSVC) + target_compile_definitions(libint2 PUBLIC _USE_MATH_DEFINES) + target_compile_options(libint2 PUBLIC "/EHsc") + endif() add_library(libint2-static STATIC $) set_target_properties(libint2-static PROPERTIES ARCHIVE_OUTPUT_NAME int2) + if(MSVC) + target_compile_definitions(libint2-static PUBLIC _USE_MATH_DEFINES) + target_compile_options(libint2-static PUBLIC "/EHsc") + endif() target_include_directories(libint2-static INTERFACE $ $ $ @@ -279,10 +296,40 @@ if (LIBINT_HAS_CXX_API) if (LIBINT_HAS_SYSTEM_BOOST_PREPROCESSOR_VARIADICS) target_link_libraries(libint2_cxx INTERFACE Boost::boost) endif(LIBINT_HAS_SYSTEM_BOOST_PREPROCESSOR_VARIADICS) + if(MSVC) + # MSVC does not include constants, unless _USE_MATH_DEFINES is defined. + # _CRT_* to squash some getenv, strdup, strncpy, ctime, fopen warnings + target_compile_definitions( + libint2_cxx + INTERFACE + _USE_MATH_DEFINES + _CRT_NONSTDC_NO_DEPRECATE + _CRT_NONSTDC_NO_WARNINGS + _CRT_SECURE_NO_WARNINGS + ) + # Set the exception handling model + target_compile_options( + libint2_cxx + INTERFACE + "/EHsc" + ) + endif() get_filename_component(DATADIR_ABSOLUTE "${CMAKE_INSTALL_PREFIX}/${LIBINT2_INSTALL_DATADIR}" ABSOLUTE) target_compile_definitions(libint2_cxx INTERFACE $ - $) + ) + if (NOT MSVC) + # TODO fix the DATADIR define escaping on Windows + # * below works fine in tests + # * but fails in Psi4 compile + # * prefix replacement in conda used instead on Windows + # * LIBINT2_INSTALL_DATADIR -> LIBINT2_INSTALL_BASISDIR + target_compile_definitions( + libint2_cxx + INTERFACE + $ + ) + endif() # Add library to the list of installed components install(TARGETS libint2_cxx EXPORT libint2 COMPONENT cxx @@ -303,6 +350,11 @@ add_custom_target_subproject(libint2 check USES_TERMINAL COMMAND ${CMAKE_CTEST_C add_executable(eritest-libint2 EXCLUDE_FROM_ALL tests/eri/test.cc) target_link_libraries(eritest-libint2 ${int2_library}) target_include_directories(eritest-libint2 PRIVATE ${PROJECT_SOURCE_DIR}/tests/eri) +if(MSVC) + # TODO on future target pass, def should be added to the L2 target, not added to test + target_compile_definitions(eritest-libint2 PUBLIC _USE_MATH_DEFINES) + target_compile_options(eritest-libint2 PUBLIC "/EHsc") +endif() add_test(libint2/eritest/build "${CMAKE_COMMAND}" --build ${CMAKE_BINARY_DIR} --target eritest-libint2) set_tests_properties(libint2/eritest/build PROPERTIES FIXTURES_SETUP LIBINT2_ERITEST_EXEC) diff --git a/include/libint2/basis.h.in b/include/libint2/basis.h.in index db05f86fa..d38b8ba21 100644 --- a/include/libint2/basis.h.in +++ b/include/libint2/basis.h.in @@ -36,7 +36,14 @@ #include #include +#ifdef _MSC_VER +#include +#define S_ISDIR(m) (((m)&S_IFMT) == S_IFDIR) +#define PATH_SEPARATOR "\\" +#else #include +#define PATH_SEPARATOR "/" +#endif #include #include @@ -139,7 +146,7 @@ namespace libint2 { // read in ALL basis set components for(const auto& basis_component_name: basis_component_names) { - auto file_dot_g94 = basis_lib_path + "/" + basis_component_name + ".g94"; + auto file_dot_g94 = basis_lib_path + PATH_SEPARATOR + basis_component_name + ".g94"; // use same cartesian_d convention for all components! component_basis_sets.emplace_back(read_g94_basis_library(file_dot_g94, force_cartesian_d, throw_if_no_match)); @@ -161,7 +168,7 @@ namespace libint2 { } else if (throw_if_no_match) { // not found? throw, if needed std::string errmsg(std::string("did not find the basis for this Z in ") + - basis_lib_path + "/" + basis_component_names[comp_idx] + ".g94"); + basis_lib_path + PATH_SEPARATOR + basis_component_names[comp_idx] + ".g94"); throw std::logic_error(errmsg); } } // basis component loop @@ -411,7 +418,7 @@ namespace libint2 { #endif } // validate basis_path = path + "/basis" - std::string basis_path = path + std::string("/basis"); + std::string basis_path = path + PATH_SEPARATOR + std::string("basis"); bool error = true; std::error_code ec; auto validate_basis_path = [&basis_path, &error, &ec]() -> void { @@ -459,7 +466,12 @@ namespace libint2 { static std::vector> read_g94_basis_library(std::string file_dot_g94, bool force_cartesian_d = false, bool throw_if_missing = true, - std::string locale_name = std::string("POSIX")) { +#ifdef _MSC_VER + std::string locale_name = std::string("en-US") +#else + std::string locale_name = std::string("POSIX") // "en_US" +#endif + ) { std::locale locale(locale_name.c_str()); // TODO omit c_str() with up-to-date stdlib std::vector> ref_shells(118); // 118 = number of chemical elements diff --git a/include/libint2/boys.h b/include/libint2/boys.h index 4521a21f5..8c83ef75a 100644 --- a/include/libint2/boys.h +++ b/include/libint2/boys.h @@ -36,6 +36,13 @@ #include #include +#ifdef _MSC_VER +#define posix_memalign(p, a, s) (((*(p)) = _aligned_malloc((s), (a))), *(p) ?0 :errno) +#define posix_memfree(p) ((_aligned_free((p)))) +#else +#define posix_memfree(p) ((free((p)))) +#endif + // from now on at least C++11 is required by default #include #if LIBINT2_CPLUSPLUS_STD < 2011 @@ -290,7 +297,7 @@ namespace libint2 { } ~FmEval_Chebyshev7() { if (mmax >= 0) { - free(c); + posix_memfree(c); } } @@ -881,7 +888,7 @@ namespace libint2 { ~TennoGmEval() { if (c_ != nullptr) - free(c_); + posix_memfree(c_); } /// Singleton interface allows to manage the lone instance; adjusts max m values as needed in thread-safe fashion @@ -1313,7 +1320,7 @@ namespace libint2 { // get memory void* result; - int status = posix_memalign(&result, std::max(sizeof(Real), 32ul), (mmax_ - mmin_ + 1) * cheb_table_nintervals * ORDERp1 * ORDERp1 * sizeof(Real)); + int status = posix_memalign(&result, std::max(sizeof(Real), (size_t)32), (mmax_ - mmin_ + 1) * cheb_table_nintervals * ORDERp1 * ORDERp1 * sizeof(Real)); if (status != 0) { if (status == EINVAL) throw std::logic_error( diff --git a/include/libint2/util/memory.h b/include/libint2/util/memory.h index e2271fdfb..141180d63 100644 --- a/include/libint2/util/memory.h +++ b/include/libint2/util/memory.h @@ -24,6 +24,10 @@ #include #include +#ifdef _MSC_VER +#define posix_memalign(p, a, s) (((*(p)) = _aligned_malloc((s), (a))), *(p) ?0 :errno) +#endif + namespace libint2 { /// Aligned version of malloc(). diff --git a/include/libint2/util/vector_x86.h b/include/libint2/util/vector_x86.h index 235ff264f..1c0bd09ef 100644 --- a/include/libint2/util/vector_x86.h +++ b/include/libint2/util/vector_x86.h @@ -28,7 +28,9 @@ #include #include -#if defined(__SSE2__) || defined(__SSE__) || defined(__AVX__) +#if defined(_MSC_VER) +# include +#elif defined(__SSE2__) || defined(__SSE__) || defined(__AVX__) # include #endif diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt index a0fc1d2fe..f4f2a7218 100644 --- a/python/CMakeLists.txt +++ b/python/CMakeLists.txt @@ -37,6 +37,16 @@ if (pybind11_VERSION VERSION_LESS_EQUAL 2.5.0) set(CMAKE_CXX_STANDARD 17) endif() +if (pybind11_VERSION VERSION_GREATER_EQUAL 2.11.0) + # ipo/lto triggering changed https://github.com/pybind/pybind11/pull/4643 + if ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_FRONTEND_VARIANT STREQUAL "MSVC")) + # clang-cl + + # this variable needs to be defined, not the property + set(CMAKE_INTERPROCEDURAL_OPTIMIZATION OFF) + endif() +endif() + pybind11_add_module( libint2-python MODULE #EXCLUDE_FROM_ALL @@ -52,7 +62,12 @@ if (pybind11_VERSION VERSION_GREATER_EQUAL 2.7.0) target_compile_definitions(libint2-python PRIVATE NDEBUG=1) endif() -add_compile_options(-Wall) +target_compile_options(libint2-python + PRIVATE + # too many warnings on Windows + # $<$:/W4> + $<$>:-Wall> + ) #find_package(Eigen3 3.3 REQUIRED) @@ -65,6 +80,12 @@ set_target_properties( if (TARGET libint2_obj) set(libint2_python_target libint2_obj) + + if(MSVC) + target_compile_definitions(libint2-python PUBLIC _USE_MATH_DEFINES) + target_compile_options(libint2-python PUBLIC "/EHsc") + endif() + target_link_libraries(libint2-python PRIVATE libint2_obj) target_link_libraries(libint2-python PRIVATE Boost::boost) else() diff --git a/python/src/libint2/engine.cc b/python/src/libint2/engine.cc index 2aa43add7..1597d739e 100644 --- a/python/src/libint2/engine.cc +++ b/python/src/libint2/engine.cc @@ -6,6 +6,12 @@ #include #include +#if defined(_MSC_VER) +#include +// handles ssize_t in pybind11/numpy.h +typedef SSIZE_T ssize_t; +#endif + #include #include #include diff --git a/python/src/libint2/libint2.cc b/python/src/libint2/libint2.cc index 58bb97019..92408d2e3 100644 --- a/python/src/libint2/libint2.cc +++ b/python/src/libint2/libint2.cc @@ -4,6 +4,12 @@ #include #include +#if defined(_MSC_VER) +#include +// handles ssize_t in pybind11/numpy.h +typedef SSIZE_T ssize_t; +#endif + #include #include #include diff --git a/tests/eri/test.cc b/tests/eri/test.cc index 62937c126..ff4d633ad 100644 --- a/tests/eri/test.cc +++ b/tests/eri/test.cc @@ -23,7 +23,42 @@ #include #include -#include +#ifdef _MSC_VER + // thanks, https://stackoverflow.com/a/26085827 +# define NOMINMAX +# define WIN32_LEAN_AND_MEAN +# include +# include // portable: uint64_t MSVC: __int64 + + // MSVC defines this in winsock2.h!? + typedef struct timeval { + long tv_sec; + long tv_usec; + } timeval; + + int gettimeofday(struct timeval * tp, struct timezone * tzp) + { + // Note: some broken versions only have 8 trailing zero's, the correct epoch has 9 trailing zero's + // This magic number is the number of 100 nanosecond intervals since January 1, 1601 (UTC) + // until 00:00:00 January 1, 1970 + static const uint64_t EPOCH = ((uint64_t) 116444736000000000ULL); + + SYSTEMTIME system_time; + FILETIME file_time; + uint64_t time; + + GetSystemTime( &system_time ); + SystemTimeToFileTime( &system_time, &file_time ); + time = ((uint64_t)file_time.dwLowDateTime ) ; + time += ((uint64_t)file_time.dwHighDateTime) << 32; + + tp->tv_sec = (long) ((time - EPOCH) / 10000000L); + tp->tv_usec = (long) (system_time.wMilliseconds * 1000); + return 0; + } +#else // _MSC_VER +# include +#endif // _MSC_VER #include #include diff --git a/tests/unit/test-2body.cc b/tests/unit/test-2body.cc index 343adad7c..acfa21c89 100644 --- a/tests/unit/test-2body.cc +++ b/tests/unit/test-2body.cc @@ -9,6 +9,8 @@ # include #endif +typedef unsigned int uint; + TEST_CASE("Slater/Yukawa integrals", "[engine][2-body]") { std::vector obs{ From 6841392f2d0d8f1025ab56bd41df13f2ed8a80b3 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Tue, 5 Sep 2023 18:10:04 -0400 Subject: [PATCH 3/5] GHA: update labels, actions versions, add 2nd-stage library testing. update CHANGES file. --- .github/workflows/cmake.yml | 33 +++++++++++-------- CHANGES | 12 +++++++ tests/hartree-fock/hartree-fock++-validate.py | 2 ++ 3 files changed, 33 insertions(+), 14 deletions(-) diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml index b23e9ad82..e3453cf4f 100644 --- a/.github/workflows/cmake.yml +++ b/.github/workflows/cmake.yml @@ -1,9 +1,7 @@ -name: Linux/MacOS Build +name: Build on: [push, pull_request] -#env: - jobs: build_repo: strategy: @@ -17,7 +15,7 @@ jobs: - os: macos-latest cxx: clang++ - name: "${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }}" + name: "Repo • ${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }}" runs-on: ${{ matrix.os }} env: CXX : ${{ matrix.cxx }} @@ -37,11 +35,11 @@ jobs: should_skip: ${{ steps.skip_check.outputs.should_skip }} steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - id: skip_check name: Check if can skip - uses: fkirc/skip-duplicate-actions@v3.4.0 + uses: fkirc/skip-duplicate-actions@v5 with: cancel_others: 'true' @@ -75,11 +73,11 @@ jobs: shell: cmake -P {0} run: | string(TIMESTAMP current_date "%Y-%m-%d-%H;%M;%S" UTC) - message("::set-output name=timestamp::${current_date}") + message("\"timestamp=${current_date}\" >> $GITHUB_OUTPUT") - name: Setup ccache cache files if: ${{ steps.skip_check.outputs.should_skip != 'true' }} - uses: actions/cache@v1.1.0 + uses: actions/cache@v3 with: path: ${{github.workspace}}/build/.ccache key: ${{ matrix.config.name }}-ccache-${{ steps.ccache_cache_timestamp.outputs.timestamp }} @@ -206,7 +204,7 @@ jobs: -DCMAKE_CXX_COMPILER=icpx -DCMAKE_CXX_FLAGS="--gcc-toolchain=/usr/share/miniconda3/envs/test --sysroot=/usr/share/miniconda3/envs/test/x86_64-conda-linux-gnu/sysroot -target x86_64-conda-linux-gnu" - name: "Export • ${{ matrix.cfg.lane }} • ${{ matrix.cfg.libargs }}" + name: "Export • ${{ matrix.cfg.lane }}" runs-on: ${{ matrix.cfg.runs-on }} steps: @@ -274,6 +272,7 @@ jobs: cmake \ -S. \ -Bbuild \ + -GNinja \ -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/installed" \ -DCMAKE_CXX_COMPILER=${CXX} \ -DLIBINT2_PYTHON=ON \ @@ -281,14 +280,20 @@ jobs: ${{ matrix.cfg.libargs }} cmake --build build --target install libint2-python-test - - name: Test Installed Libint library + - name: Test Libint library - unit tests + shell: bash -l {0} + working-directory: ${{github.workspace}}/libint/build + run: | + cmake --build . --target check + + - name: Test Libint library - consume installation for SCF shell: bash -l {0} run: | mkdir test_installed_library && cd test_installed_library cat > CMakeLists.txt < 6-31gss.g94. + - UNMERGED PR #270: Adapt build system and header imports so that library and Python bindings can build on + Windows (at least with clang-cl compiler atop MSVC). Note that a Linux- or Mac-generated export + builds on Windows; one cannot generate an export on Windows. + - UNMERGED PR #269: minimum CMake bumped to 3.16 + - UNMERGED PR #269: Solid harmonics ordering is runtime switchable in the library. Issue + `libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian)` or `_Standard` after + initialization. Similarly, prefer new `INT_SOLIDHARMINDEX(sho, l, m)` to usual `(l, m)` version. + - PR #268: Python detection (relevant to Python bindings, Fortran, and some tests) now uses modern + `find_package(Python)`. Specify with `Python_EXECUTABLE` (note change in case) or + https://cmake.org/cmake/help/latest/module/FindPython.html for details . + - PR #268: Python bindings can now use Pybind11 >=2.6 and can use detected installation. - PR #249: Python bindings (HT @asadchev) - PR #246: BasisSet is no longer derived from vector - PR #232: introduced new primitive screening methods diff --git a/tests/hartree-fock/hartree-fock++-validate.py b/tests/hartree-fock/hartree-fock++-validate.py index 857e8fd13..d42ae0bb6 100644 --- a/tests/hartree-fock/hartree-fock++-validate.py +++ b/tests/hartree-fock/hartree-fock++-validate.py @@ -37,6 +37,8 @@ def validate(label, data, refdata, tolerance, textline): no = False yes = True exec(open(path_to_libfeatures).read()) +else: + sys.exit(2) # ignore test if ERI_MAX_AM is too low if LIBINT_ERI_MAX_AM<2: From bd318ca5d4149d4a982ae42d05abc7cb9a912475 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Sun, 17 Sep 2023 21:10:37 -0400 Subject: [PATCH 4/5] GHA: try export trigger, simplify Intel toolchain cmd --- .github/workflows/cmake.yml | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml index e3453cf4f..34820bf5e 100644 --- a/.github/workflows/cmake.yml +++ b/.github/workflows/cmake.yml @@ -160,7 +160,7 @@ jobs: # * turn off generator testing (comment out "make check" and "stdtests.pl" lines) # * suppress last two (test library and bindings) steps ("if: false") needs: build_repo - if: always() && (needs.build_repo.steps.skip_check.outputs.should_skip != 'true') + if: always() && (needs.build_repo.outputs.should_skip != 'true') strategy: fail-fast: false matrix: @@ -197,12 +197,10 @@ jobs: lane: ubuntu-intel libargs: > -DCMAKE_CXX_COMPILER=icpx - -DCMAKE_CXX_FLAGS="--gcc-toolchain=/usr/share/miniconda3/envs/test --sysroot=/usr/share/miniconda3/envs/test/x86_64-conda-linux-gnu/sysroot -target x86_64-conda-linux-gnu" - # flags are long-form of below (envvars not available at spinup) - # -DCMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" + -DCMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" testargs: > -DCMAKE_CXX_COMPILER=icpx - -DCMAKE_CXX_FLAGS="--gcc-toolchain=/usr/share/miniconda3/envs/test --sysroot=/usr/share/miniconda3/envs/test/x86_64-conda-linux-gnu/sysroot -target x86_64-conda-linux-gnu" + -DCMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" name: "Export • ${{ matrix.cfg.lane }}" runs-on: ${{ matrix.cfg.runs-on }} From e4af31ff33e9b643b223c4146939243e34b5f3bd Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Mon, 18 Sep 2023 11:20:12 -0400 Subject: [PATCH 5/5] handle star basis sets with symlinks, char renaming, and install limits --- CHANGES | 11 +- export/cmake/CMakeLists.txt.export | 10 +- include/libint2/basis.h.in | 3 + lib/basis/6-311g**.g94 | 977 ++++++++++++++++++++++++++++ lib/basis/6-311gss.g94 | 978 +---------------------------- lib/basis/6-31G*.g94 | 804 ++++++++++++++++++++++++ lib/basis/6-31Gs.g94 | 805 +----------------------- lib/basis/6-31g**.g94 | 808 ++++++++++++++++++++++++ lib/basis/6-31g*.g94 | 804 ++++++++++++++++++++++++ lib/basis/6-31gs.g94 | 805 +----------------------- lib/basis/6-31gss.g94 | 809 +----------------------- tests/unit/fixture.h | 2 +- tests/unit/test-basis.cc | 5 +- 13 files changed, 3420 insertions(+), 3401 deletions(-) create mode 100644 lib/basis/6-311g**.g94 mode change 100644 => 120000 lib/basis/6-311gss.g94 create mode 100644 lib/basis/6-31G*.g94 mode change 100644 => 120000 lib/basis/6-31Gs.g94 create mode 100644 lib/basis/6-31g**.g94 create mode 100644 lib/basis/6-31g*.g94 mode change 100644 => 120000 lib/basis/6-31gs.g94 mode change 100644 => 120000 lib/basis/6-31gss.g94 diff --git a/CHANGES b/CHANGES index 608b74d8d..4a4d8f64a 100644 --- a/CHANGES +++ b/CHANGES @@ -4,12 +4,15 @@ Following is a brief summary of changes made in each release of Libint. - 2022-xx-yy: 2.8.0-beta.1 - - UNMERGED PR #270: For Windows, basis sets with a star have been renamed to "s", so 6-31g**.g94 -> 6-31gss.g94. + - UNMERGED PR #270: For Windows, basis sets with a star have been renamed to "s" on the filesystem, + so 6-31g**.g94 -> 6-31gss.g94. In code, the basis can be accessed through "6-31g**" (longstanding) + or "6-31gss" (new) for all operating systems. - UNMERGED PR #270: Adapt build system and header imports so that library and Python bindings can build on Windows (at least with clang-cl compiler atop MSVC). Note that a Linux- or Mac-generated export - builds on Windows; one cannot generate an export on Windows. - - UNMERGED PR #269: minimum CMake bumped to 3.16 - - UNMERGED PR #269: Solid harmonics ordering is runtime switchable in the library. Issue + builds on Windows; one cannot generate an export on Windows. Note also that only a static library + build, not a shared one, works on Windows (see #237). + - PR #269: minimum CMake bumped to 3.16 + - PR #269: Solid harmonics ordering is runtime switchable in the library. Issue `libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian)` or `_Standard` after initialization. Similarly, prefer new `INT_SOLIDHARMINDEX(sho, l, m)` to usual `(l, m)` version. - PR #268: Python detection (relevant to Python bindings, Fortran, and some tests) now uses modern diff --git a/export/cmake/CMakeLists.txt.export b/export/cmake/CMakeLists.txt.export index 4347e5fdc..153f756b3 100644 --- a/export/cmake/CMakeLists.txt.export +++ b/export/cmake/CMakeLists.txt.export @@ -282,10 +282,18 @@ else() endif() # install basis set library -install(DIRECTORY ${PROJECT_SOURCE_DIR}/lib/basis +if(MSVC) + install(DIRECTORY ${PROJECT_SOURCE_DIR}/lib/basis + COMPONENT libint2 + DESTINATION "${LIBINT2_INSTALL_DATADIR}" + FILES_MATCHING REGEX "[A-Za-z0-9_\\(\\)-]+\.g94" + ) +else() + install(DIRECTORY ${PROJECT_SOURCE_DIR}/lib/basis COMPONENT libint2 DESTINATION "${LIBINT2_INSTALL_DATADIR}" ) +endif() # LibintCXX library ==================================================================================================== diff --git a/include/libint2/basis.h.in b/include/libint2/basis.h.in index d38b8ba21..d3d156ec9 100644 --- a/include/libint2/basis.h.in +++ b/include/libint2/basis.h.in @@ -345,6 +345,9 @@ namespace libint2 { char cc = ::tolower(c); switch (cc) { case '/': cc = 'I'; break; +#ifdef _MSC_VER + case '*': cc = 's'; break; +#endif } return cc; } diff --git a/lib/basis/6-311g**.g94 b/lib/basis/6-311g**.g94 new file mode 100644 index 000000000..94aaa4b7a --- /dev/null +++ b/lib/basis/6-311g**.g94 @@ -0,0 +1,977 @@ +! 6-311G** EMSL Basis Set Exchange Library 30/12/14 13:27 +! Elements References +! -------- ---------- +! H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, +! J. Chem. Phys. 72, 650 (1980) +! Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). +! K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, +! J. Chem. Phys. 107, 5016 (1997). +! Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, +! R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). +! I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. +! 103, 1878 (1995) +! + +! Elements References +! -------- ---------- +! H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. 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1.0000000 +P 4 1.00 + 2953.6000000 0.0122100 + 712.6100000 0.0858700 + 236.7100000 0.2949300 + 92.6310000 0.4784900 +P 1 1.00 + 39.7320000 1.0000000 +P 1 1.00 + 17.2730000 1.0000000 +P 1 1.00 + 7.9570000 1.0000000 +P 1 1.00 + 3.1529000 1.0000000 +P 1 1.00 + 1.3328000 1.0000000 +P 1 1.00 + 0.4947000 1.0000000 +P 1 1.00 + 0.2160000 1.0000000 +P 1 1.00 + 0.0829300 1.0000000 +D 3 1.00 + 261.9500000 0.0314400 + 76.7340000 0.1902800 + 27.5510000 0.4724700 +D 1 1.00 + 10.6060000 1.0000000 +D 1 1.00 + 3.4217000 1.0000000 +D 1 1.00 + 1.1370000 1.0000000 +D 1 1.00 + 0.3020000 1.0000000 +**** + diff --git a/lib/basis/6-311gss.g94 b/lib/basis/6-311gss.g94 deleted file mode 100644 index 94aaa4b7a..000000000 --- a/lib/basis/6-311gss.g94 +++ /dev/null @@ -1,977 +0,0 @@ -! 6-311G** EMSL Basis Set Exchange Library 30/12/14 13:27 -! Elements References -! -------- ---------- -! H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, -! J. Chem. Phys. 72, 650 (1980) -! Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). -! K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, -! J. Chem. Phys. 107, 5016 (1997). -! Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, -! R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). -! I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. -! 103, 1878 (1995) -! - -! Elements References -! -------- ---------- -! H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72, -! 650 (1980) -! - - -**** -H 0 -S 3 1.00 - 33.8650000 0.0254938 - 5.0947900 0.1903730 - 1.1587900 0.8521610 -S 1 1.00 - 0.3258400 1.0000000 -S 1 1.00 - 0.1027410 1.0000000 -P 1 1.00 - 0.7500000 1.0000000 -**** -He 0 -S 3 1.00 - 98.1243000 0.0287452 - 14.7689000 0.2080610 - 3.3188300 0.8376350 -S 1 1.00 - 0.8740470 1.0000000 -S 1 1.00 - 0.2445640 1.0000000 -P 1 1.00 - 0.7500000 1.0000000 -**** -Li 0 -S 6 1.00 - 900.4600000 0.00228704 - 134.4330000 0.0176350 - 30.4365000 0.0873434 - 8.6263900 0.2809770 - 2.4833200 0.6587410 - 0.3031790 0.1187120 -SP 3 1.00 - 4.8689000 0.0933293 0.0327661 - 0.8569240 0.9430450 0.1597920 - 0.2432270 -0.00279827 0.8856670 -SP 1 1.00 - 0.0635070 1.0000000 1.0000000 -SP 1 1.00 - 0.0243683 1.0000000 1.0000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Be 0 -S 6 1.00 - 1682.8000000 0.00228574 - 251.7150000 0.0175938 - 57.4116000 0.0863315 - 16.5171000 0.2818350 - 4.8536400 0.6405940 - 0.6268630 0.1444670 -SP 3 1.00 - 8.3093800 0.1086210 0.0361344 - 1.7407500 0.9273010 0.2169580 - 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1.0238700 1.0000000 -P 1 1.00 - 0.3813680 1.0000000 -P 1 1.00 - 0.1094370 1.0000000 -D 1 1.00 - 0.7500000 1.0000000 -**** -Ar 0 -S 6 1.00 - 118022.3800000 0.0007470 - 17683.5410000 0.0057900 - 4027.7657000 0.0299190 - 1145.3977000 0.1192060 - 377.1637500 0.3690280 - 138.1596900 0.5764590 -S 3 1.00 - 138.1596900 0.1439270 - 54.9891170 0.6229380 - 23.1706670 0.2839640 -S 1 1.00 - 7.3778600 1.0000000 -S 1 1.00 - 2.9236880 1.0000000 -S 1 1.00 - 0.6504050 1.0000000 -S 1 1.00 - 0.2328250 1.0000000 -P 5 1.00 - 663.0620100 0.0030820 - 157.0928100 0.0241650 - 50.2311000 0.1082230 - 18.6353450 0.2941920 - 7.4465370 0.6878620 -P 2 1.00 - 7.4465370 -0.1214482 - 3.0956980 0.1632370 -P 1 1.00 - 1.1064630 1.0000000 -P 1 1.00 - 0.4156010 1.0000000 -P 1 1.00 - 0.1454490 1.0000000 -D 1 1.00 - 0.8500000 1.0000000 -**** -K 0 -S 6 1.00 - 182594.0000000 0.000227747 - 27369.0000000 0.00176640 - 6229.1700000 0.00919497 - 1764.5800000 0.03745510 - 577.0510000 0.12204500 - 210.2490000 0.29899000 -S 2 1.00 - 82.6178000 0.4051470 - 33.2332000 0.2925320 -S 1 1.00 - 8.1064900 1.0000000 -S 1 1.00 - 3.3340300 1.0000000 -S 1 1.00 - 0.8455440 1.0000000 -S 1 1.00 - 0.3282160 1.0000000 -S 1 1.00 - 0.0364035 1.0000000 -S 1 1.00 - 0.0176463 1.0000000 -P 3 1.00 - 891.0540000 0.00218429 - 211.0160000 0.0175891 - 67.6714000 0.0817775 -P 3 1.00 - 25.2715000 0.2456560 - 10.1390000 0.4339840 - 4.2018600 0.3623770 -P 1 1.00 - 1.6250700 1.0000000 -P 1 1.00 - 0.6437700 1.0000000 -P 1 1.00 - 0.2461300 1.0000000 -P 1 1.00 - 0.0454400 1.0000000 -P 1 1.00 - 0.0161600 1.0000000 -D 3 1.00 - 13.3700000 0.0316016 - 3.4210000 0.1568790 - 1.0630000 0.3905820 -D 1 1.00 - 0.2290000 1.0000000 -**** -Ca 0 -S 6 1.00 - 202699.0000000 0.000222964 - 30382.5000000 0.00172932 - 6915.0800000 0.00900226 - 1959.0200000 0.0366699 - 640.9360000 0.1194100 - 233.9770000 0.2918250 -S 2 1.00 - 92.2892000 0.4044150 - 37.2545000 0.2963130 -S 1 1.00 - 9.1319800 1.0000000 -S 1 1.00 - 3.8177900 1.0000000 -S 1 1.00 - 1.0493500 1.0000000 -S 1 1.00 - 0.4286600 1.0000000 -S 1 1.00 - 0.0628226 1.0000000 -S 1 1.00 - 0.0260162 1.0000000 -P 3 1.00 - 1019.7600000 0.00205986 - 241.5960000 0.01665010 - 77.6370000 0.07776460 -P 3 1.00 - 29.1154000 0.2418060 - 11.7626000 0.4325780 - 4.9228900 0.3673250 -P 1 1.00 - 1.9064500 1.0000000 -P 1 1.00 - 0.7369000 1.0000000 -P 1 1.00 - 0.2764200 1.0000000 -P 1 1.00 - 0.0602700 1.0000000 -P 1 1.00 - 0.0179100 1.0000000 -D 3 1.00 - 15.0800000 0.0368947 - 3.9260000 0.1778200 - 1.2330000 0.4255130 -D 1 1.00 - 0.2600000 1.0000000 -**** -Ga 0 -S 6 1.00 - 333800.0000000 0.00083805 - 50100.0000000 0.00624660 - 11510.0000000 0.03202800 - 3292.0000000 0.12709000 - 1089.0000000 0.39092000 - 401.0000000 0.54643000 -S 3 1.00 - 401.0000000 0.1807800 - 159.3000000 0.6223900 - 67.5900000 0.2495300 -S 1 1.00 - 24.8900000 1.0000000 -S 1 1.00 - 10.6800000 1.0000000 -S 1 1.00 - 3.3860000 1.0000000 -S 1 1.00 - 1.3310000 1.0000000 -S 1 1.00 - 0.1853000 1.0000000 -S 1 1.00 - 0.0662100 1.0000000 -P 3 1.00 - 2181.0000000 0.0225650 - 515.4000000 0.1836300 - 164.8000000 0.8598400 -P 3 1.00 - 61.4000000 0.3434500 - 24.9800000 0.5056100 - 10.4400000 0.2622400 -P 3 1.00 - 10.4400000 0.0641300 - 5.5890000 0.3788400 - 2.5170000 0.6166900 -P 1 1.00 - 1.0530000 1.0000000 -P 1 1.00 - 0.2915000 1.0000000 -P 1 1.00 - 0.1210000 1.0000000 -P 1 1.00 - 0.0399000 1.0000000 -D 4 1.00 - 67.1400000 0.0309570 - 18.9400000 0.1748000 - 6.4260000 0.4434600 - 2.1900000 0.5670200 -D 1 1.00 - 0.6725000 1.0000000 -D 1 1.00 - 0.1690000 1.0000000 -**** -Ge 0 -S 6 1.00 - 357500.0000000 0.00083898 - 53670.0000000 0.00626350 - 12300.0000000 0.03203600 - 3512.0000000 0.12751000 - 1161.0000000 0.39165000 - 428.0000000 0.54528000 -S 3 1.00 - 428.0000000 0.1816000 - 170.0000000 0.6224800 - 72.0600000 0.2487200 -S 1 1.00 - 26.6900000 1.0000000 -S 1 1.00 - 11.5000000 1.0000000 -S 1 1.00 - 3.7420000 1.0000000 -S 1 1.00 - 1.4990000 1.0000000 -S 1 1.00 - 0.2292000 1.0000000 -S 1 1.00 - 0.0867500 1.0000000 -P 3 1.00 - 2345.0000000 0.0225140 - 554.2000000 0.1833500 - 177.3000000 0.8600300 -P 3 1.00 - 66.1300000 0.3430600 - 26.9000000 0.5065200 - 11.2600000 0.2614100 -P 3 1.00 - 11.2600000 0.0672460 - 6.1160000 0.3723800 - 2.8190000 0.6176300 -P 1 1.00 - 1.2110000 1.0000000 -P 1 1.00 - 0.3568000 1.0000000 -P 1 1.00 - 0.1621000 1.0000000 -P 1 1.00 - 0.0608400 1.0000000 -D 4 1.00 - 74.8400000 0.0303900 - 21.2300000 0.1731900 - 7.2970000 0.4409000 - 2.5490000 0.5653200 -D 1 1.00 - 0.8165000 1.0000000 -D 1 1.00 - 0.2280000 1.0000000 -**** -As 0 -S 6 1.00 - 381200.0000000 0.00083327 - 57240.0000000 0.00621980 - 13110.0000000 0.03203000 - 3743.0000000 0.12729000 - 1238.0000000 0.39132000 - 456.3000000 0.54581000 -S 3 1.00 - 456.3000000 0.1809700 - 181.4000000 0.6218000 - 77.0700000 0.2498800 -S 1 1.00 - 28.5700000 1.0000000 -S 1 1.00 - 12.3600000 1.0000000 -S 1 1.00 - 4.1170000 1.0000000 -S 1 1.00 - 1.6780000 1.0000000 -S 1 1.00 - 0.2761000 1.0000000 -S 1 1.00 - 0.1105000 1.0000000 -P 3 1.00 - 2528.0000000 0.0222710 - 597.3000000 0.1819900 - 190.7000000 0.8613300 -P 3 1.00 - 70.9600000 0.3433800 - 28.8900000 0.5059800 - 12.1300000 0.2612800 -P 3 1.00 - 12.1300000 0.0685360 - 6.5330000 0.3828200 - 3.0280000 0.6059900 -P 1 1.00 - 1.3440000 1.0000000 -P 1 1.00 - 0.5823000 1.0000000 -P 1 1.00 - 0.2558000 1.0000000 -P 1 1.00 - 0.0865100 1.0000000 -D 4 1.00 - 86.0500000 0.0279890 - 24.4900000 0.1650200 - 8.4420000 0.4373600 - 2.9810000 0.5725500 -D 1 1.00 - 0.9790000 1.0000000 -D 1 1.00 - 0.2640000 1.0000000 -**** -Se 0 -S 6 1.00 - 405400.0000000 0.0008310 - 60850.0000000 0.0062331 - 13910.0000000 0.0320710 - 3989.0000000 0.1263600 - 1324.0000000 0.3889900 - 487.0000000 0.5488800 -S 3 1.00 - 487.0000000 0.1796300 - 193.2000000 0.6222700 - 82.1900000 0.2506700 -S 1 1.00 - 30.5200000 1.0000000 -S 1 1.00 - 13.2500000 1.0000000 -S 1 1.00 - 4.5100000 1.0000000 -S 1 1.00 - 1.8670000 1.0000000 -S 1 1.00 - 0.3190000 1.0000000 -S 1 1.00 - 0.1120000 1.0000000 -P 3 1.00 - 2706.0000000 0.0221460 - 638.6000000 0.1818000 - 203.8000000 0.8615500 -P 3 1.00 - 75.9600000 0.3424300 - 31.0200000 0.5054100 - 13.0500000 0.2623700 -P 3 1.00 - 13.0500000 0.0701630 - 6.9860000 0.3841900 - 3.2340000 0.6036800 -P 1 1.00 - 1.4750000 1.0000000 -P 1 1.00 - 0.7275000 1.0000000 -P 1 1.00 - 0.2869000 1.0000000 -P 1 1.00 - 0.0967900 1.0000000 -D 4 1.00 - 99.0100000 0.0255960 - 28.4100000 0.1545900 - 9.8630000 0.4287800 - 3.5140000 0.5862000 -D 1 1.00 - 1.1710000 1.0000000 -D 1 1.00 - 0.3050000 1.0000000 -**** -Br 0 -S 6 1.00 - 439700.0000000 0.0008130 - 66030.0000000 0.0062850 - 15140.0000000 0.0319200 - 4317.0000000 0.1288000 - 1414.0000000 0.3946000 - 523.9000000 0.5413000 -S 3 1.00 - 523.9000000 0.1831000 - 207.7000000 0.6176000 - 86.5400000 0.2538000 -S 1 1.00 - 30.5200000 1.0000000 -S 1 1.00 - 12.9800000 1.0000000 -S 1 1.00 - 4.4120000 1.0000000 -S 1 1.00 - 1.8620000 1.0000000 -S 1 1.00 - 0.3932000 1.0000000 -S 1 1.00 - 0.1400000 1.0000000 -P 3 1.00 - 2957.0000000 0.0222600 - 700.3000000 0.1802000 - 224.6000000 0.8624000 -P 3 1.00 - 82.5900000 0.3440000 - 33.1900000 0.5071000 - 14.2000000 0.2590000 -P 3 1.00 - 14.2000000 0.0796500 - 7.4380000 0.3734000 - 3.5260000 0.6049000 -P 1 1.00 - 1.5950000 1.0000000 -P 1 1.00 - 0.8462000 1.0000000 -P 1 1.00 - 0.3186000 1.0000000 -P 1 1.00 - 0.1096000 1.0000000 -D 4 1.00 - 134.8000000 0.0183100 - 36.3900000 0.1350000 - 12.1600000 0.4261000 - 4.3410000 0.6043000 -D 1 1.00 - 1.5350000 1.0000000 -D 1 1.00 - 0.4510000 1.0000000 -**** -Kr 0 -S 6 1.00 - 456200.0000000 0.0008111 - 68460.0000000 0.0062552 - 15650.0000000 0.0320220 - 4500.0000000 0.1254600 - 1497.0000000 0.3866600 - 550.5000000 0.5518800 -S 3 1.00 - 550.5000000 0.1771100 - 218.2000000 0.6224800 - 92.9700000 0.2527900 -S 1 1.00 - 34.5900000 1.0000000 -S 1 1.00 - 15.1200000 1.0000000 -S 1 1.00 - 5.3460000 1.0000000 -S 1 1.00 - 2.2730000 1.0000000 -S 1 1.00 - 0.4841000 1.0000000 -S 1 1.00 - 0.1849000 1.0000000 -P 3 1.00 - 3074.0000000 0.0219980 - 725.7000000 0.1810200 - 231.5000000 0.8622300 -P 3 1.00 - 86.4500000 0.3415500 - 35.5500000 0.5025500 - 15.1400000 0.2645300 -P 3 1.00 - 15.1400000 0.0716700 - 8.0310000 0.3970800 - 3.7990000 0.5876200 -P 1 1.00 - 1.8490000 1.0000000 -P 1 1.00 - 0.8676000 1.0000000 -P 1 1.00 - 0.3329000 1.0000000 -P 1 1.00 - 0.1199000 1.0000000 -D 4 1.00 - 122.5000000 0.0233770 - 35.3700000 0.1461000 - 12.3900000 0.4223000 - 4.4960000 0.5945200 -D 1 1.00 - 1.5460000 1.0000000 -D 1 1.00 - 0.3950000 1.0000000 -**** -I 0 -S 5 1.00 - 444750.0000000 0.0008900 - 66127.0000000 0.0069400 - 14815.0000000 0.0360900 - 4144.9000000 0.1356800 - 1361.2000000 0.3387800 -S 2 1.00 - 508.4400000 0.4365900 - 209.5900000 0.1837500 -S 1 1.00 - 81.9590000 1.0000000 -S 1 1.00 - 36.8050000 1.0000000 -S 1 1.00 - 13.4950000 1.0000000 -S 1 1.00 - 6.8859000 1.0000000 -S 1 1.00 - 2.5520000 1.0000000 -S 1 1.00 - 1.2088000 1.0000000 -S 1 1.00 - 0.2734000 1.0000000 -S 1 1.00 - 0.1009000 1.0000000 -P 4 1.00 - 2953.6000000 0.0122100 - 712.6100000 0.0858700 - 236.7100000 0.2949300 - 92.6310000 0.4784900 -P 1 1.00 - 39.7320000 1.0000000 -P 1 1.00 - 17.2730000 1.0000000 -P 1 1.00 - 7.9570000 1.0000000 -P 1 1.00 - 3.1529000 1.0000000 -P 1 1.00 - 1.3328000 1.0000000 -P 1 1.00 - 0.4947000 1.0000000 -P 1 1.00 - 0.2160000 1.0000000 -P 1 1.00 - 0.0829300 1.0000000 -D 3 1.00 - 261.9500000 0.0314400 - 76.7340000 0.1902800 - 27.5510000 0.4724700 -D 1 1.00 - 10.6060000 1.0000000 -D 1 1.00 - 3.4217000 1.0000000 -D 1 1.00 - 1.1370000 1.0000000 -D 1 1.00 - 0.3020000 1.0000000 -**** - diff --git a/lib/basis/6-311gss.g94 b/lib/basis/6-311gss.g94 new file mode 120000 index 000000000..dbafb5934 --- /dev/null +++ b/lib/basis/6-311gss.g94 @@ -0,0 +1 @@ +6-311g**.g94 \ No newline at end of file diff --git a/lib/basis/6-31G*.g94 b/lib/basis/6-31G*.g94 new file mode 100644 index 000000000..7441a1f7e --- /dev/null +++ b/lib/basis/6-31G*.g94 @@ -0,0 +1,804 @@ +! 6-31G* EMSL Basis Set Exchange Library 4/12/14 5:25 +! Elements References +! -------- ---------- +! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, +! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. +! Pople, J. Chem. Phys. 62, 2921 (1975). +! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, +! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) +! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. +! 109, 1223 (1998) +! Note: He and Ne are unpublished basis sets taken from the Gaussian +! program +! + + +! Elements References +! -------- ---------- +! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). +! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. +! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). +! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. +! 109, 1223 (1998) +! +! Note: He and Ne are unpublished basis sets taken from Gaussian. +! + +**** +H 0 +S 3 1.00 + 18.7311370 0.03349460 + 2.8253937 0.23472695 + 0.6401217 0.81375733 +S 1 1.00 + 0.1612778 1.0000000 +**** +He 0 +S 3 1.00 + 38.4216340 0.0237660 + 5.7780300 0.1546790 + 1.2417740 0.4696300 +S 1 1.00 + 0.2979640 1.0000000 +**** +Li 0 +S 6 1.00 + 642.4189200 0.0021426 + 96.7985150 0.0162089 + 22.0911210 0.0773156 + 6.2010703 0.2457860 + 1.9351177 0.4701890 + 0.6367358 0.3454708 +SP 3 1.00 + 2.3249184 -0.0350917 0.0089415 + 0.6324306 -0.1912328 0.1410095 + 0.0790534 1.0839878 0.9453637 +SP 1 1.00 + 0.0359620 1.0000000 1.0000000 +D 1 1.00 + 0.2000000 1.0000000 +**** +Be 0 +S 6 1.00 + 1264.5857000 0.0019448 + 189.9368100 0.0148351 + 43.1590890 0.0720906 + 12.0986630 0.2371542 + 3.8063232 0.4691987 + 1.2728903 0.3565202 +SP 3 1.00 + 3.1964631 -0.1126487 0.0559802 + 0.7478133 -0.2295064 0.2615506 + 0.2199663 1.1869167 0.7939723 +SP 1 1.00 + 0.0823099 1.0000000 1.0000000 +D 1 1.00 + 0.4000000 1.0000000 +**** +B 0 +S 6 1.00 + 2068.8823000 0.0018663 + 310.6495700 0.0142515 + 70.6830330 0.0695516 + 19.8610800 0.2325729 + 6.2993048 0.4670787 + 2.1270270 0.3634314 +SP 3 1.00 + 4.7279710 -0.1303938 0.0745976 + 1.1903377 -0.1307889 0.3078467 + 0.3594117 1.1309444 0.7434568 +SP 1 1.00 + 0.1267512 1.0000000 1.0000000 +D 1 1.00 + 0.6000000 1.0000000 +**** +C 0 +S 6 1.00 + 3047.5249000 0.0018347 + 457.3695100 0.0140373 + 103.9486900 0.0688426 + 29.2101550 0.2321844 + 9.2866630 0.4679413 + 3.1639270 0.3623120 +SP 3 1.00 + 7.8682724 -0.1193324 0.0689991 + 1.8812885 -0.1608542 0.3164240 + 0.5442493 1.1434564 0.7443083 +SP 1 1.00 + 0.1687144 1.0000000 1.0000000 +D 1 1.00 + 0.8000000 1.0000000 +**** +N 0 +S 6 1.00 + 4173.5110000 0.0018348 + 627.4579000 0.0139950 + 142.9021000 0.0685870 + 40.2343300 0.2322410 + 12.8202100 0.4690700 + 4.3904370 0.3604550 +SP 3 1.00 + 11.6263580 -0.1149610 0.0675800 + 2.7162800 -0.1691180 0.3239070 + 0.7722180 1.1458520 0.7408950 +SP 1 1.00 + 0.2120313 1.0000000 1.0000000 +D 1 1.00 + 0.8000000 1.0000000 +**** +O 0 +S 6 1.00 + 5484.6717000 0.0018311 + 825.2349500 0.0139501 + 188.0469600 0.0684451 + 52.9645000 0.2327143 + 16.8975700 0.4701930 + 5.7996353 0.3585209 +SP 3 1.00 + 15.5396160 -0.1107775 0.0708743 + 3.5999336 -0.1480263 0.3397528 + 1.0137618 1.1307670 0.7271586 +SP 1 1.00 + 0.2700058 1.0000000 1.0000000 +D 1 1.00 + 0.8000000 1.0000000 +**** +F 0 +S 6 1.00 + 7001.7130900 0.0018196169 + 1051.3660900 0.0139160796 + 239.2856900 0.0684053245 + 67.3974453 0.233185760 + 21.5199573 0.471267439 + 7.40310130 0.356618546 +SP 3 1.00 + 20.8479528 -0.108506975 0.0716287243 + 4.80830834 -0.146451658 0.3459121030 + 1.34406986 1.128688580 0.7224699570 +SP 1 1.00 + 0.358151393 1.0000000 1.0000000 +D 1 1.00 + 0.8000000 1.0000000 +**** +Ne 0 +S 6 1.00 + 8425.8515300 0.0018843481 + 1268.5194000 0.0143368994 + 289.6214140 0.0701096233 + 81.8590040 0.2373732660 + 26.2515079 0.4730071260 + 9.09472051 0.3484012410 +SP 3 1.00 + 26.5321310 -0.107118287 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7.412307E-02 -2.975687E-02 + 9.4053430 2.542108E-01 6.849654E-02 + 3.9991680 -2.874843E-01 4.027141E-01 + 1.6702970 -7.291436E-01 4.908490E-01 + 0.6596270 -2.113951E-01 1.759268E-01 +SP 3 1.00 + 2.6000880 0.05027577 -0.1702911 + 0.9630940 0.2650040 0.09310133 + 0.1361610 -1.1201550 0.9814336 +SP 1 1.00 + 0.0473320 1.000000E+00 1.00000000 +D 3 1.00 + 30.8534100 9.199905E-02 + 8.2649850 3.985021E-01 + 2.4953320 6.917897E-01 +D 1 1.00 + 0.6676580 1.0000000 +F 1 1.00 + 0.8000000 1.0000000 +**** +Zn 0 +S 6 1.00 + 82400.9400000 1.743329E-03 + 12372.5500000 1.335966E-02 + 2818.3510000 6.594365E-02 + 794.5717000 2.294151E-01 + 254.7232000 4.785453E-01 + 87.1388000 3.537753E-01 +SP 6 1.00 + 1732.5690000 2.361459E-03 3.963125E-03 + 412.7149000 3.150177E-02 3.113411E-02 + 133.6780000 1.272774E-01 1.363931E-01 + 50.3858500 -2.145928E-02 3.501266E-01 + 20.5835800 -6.197652E-01 4.623179E-01 + 8.5059400 -4.590180E-01 2.004995E-01 +SP 6 1.00 + 69.3649200 -4.440098E-03 -7.689262E-03 + 23.6208200 7.505253E-02 -2.997982E-02 + 10.1847100 2.533111E-01 7.082411E-02 + 4.3340820 -2.881897E-01 4.046141E-01 + 1.8109180 -7.267052E-01 4.882325E-01 + 0.7148410 -2.133439E-01 1.751970E-01 +SP 3 1.00 + 2.8238420 0.04898543 -0.1586763 + 1.0395430 0.2592793 0.08379327 + 0.1432640 -1.1157110 0.9840547 +SP 1 1.00 + 0.0492960 1.000000E+00 1.00000000 +D 3 1.00 + 33.7076400 9.262648E-02 + 9.0611060 4.002980E-01 + 2.7383830 6.896608E-01 +D 1 1.00 + 0.7302940 1.0000000 +F 1 1.00 + 0.8000000 1.0000000 +**** + diff --git a/lib/basis/6-31Gs.g94 b/lib/basis/6-31Gs.g94 deleted file mode 100644 index 7441a1f7e..000000000 --- a/lib/basis/6-31Gs.g94 +++ /dev/null @@ -1,804 +0,0 @@ -! 6-31G* EMSL Basis Set Exchange Library 4/12/14 5:25 -! Elements References -! -------- ---------- -! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, -! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. -! Pople, J. Chem. Phys. 62, 2921 (1975). -! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, -! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) -! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -! 109, 1223 (1998) -! Note: He and Ne are unpublished basis sets taken from the Gaussian -! program -! - - -! Elements References -! -------- ---------- -! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). -! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. -! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). -! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -! 109, 1223 (1998) -! -! Note: He and Ne are unpublished basis sets taken from Gaussian. -! - -**** -H 0 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -**** -He 0 -S 3 1.00 - 38.4216340 0.0237660 - 5.7780300 0.1546790 - 1.2417740 0.4696300 -S 1 1.00 - 0.2979640 1.0000000 -**** -Li 0 -S 6 1.00 - 642.4189200 0.0021426 - 96.7985150 0.0162089 - 22.0911210 0.0773156 - 6.2010703 0.2457860 - 1.9351177 0.4701890 - 0.6367358 0.3454708 -SP 3 1.00 - 2.3249184 -0.0350917 0.0089415 - 0.6324306 -0.1912328 0.1410095 - 0.0790534 1.0839878 0.9453637 -SP 1 1.00 - 0.0359620 1.0000000 1.0000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Be 0 -S 6 1.00 - 1264.5857000 0.0019448 - 189.9368100 0.0148351 - 43.1590890 0.0720906 - 12.0986630 0.2371542 - 3.8063232 0.4691987 - 1.2728903 0.3565202 -SP 3 1.00 - 3.1964631 -0.1126487 0.0559802 - 0.7478133 -0.2295064 0.2615506 - 0.2199663 1.1869167 0.7939723 -SP 1 1.00 - 0.0823099 1.0000000 1.0000000 -D 1 1.00 - 0.4000000 1.0000000 -**** -B 0 -S 6 1.00 - 2068.8823000 0.0018663 - 310.6495700 0.0142515 - 70.6830330 0.0695516 - 19.8610800 0.2325729 - 6.2993048 0.4670787 - 2.1270270 0.3634314 -SP 3 1.00 - 4.7279710 -0.1303938 0.0745976 - 1.1903377 -0.1307889 0.3078467 - 0.3594117 1.1309444 0.7434568 -SP 1 1.00 - 0.1267512 1.0000000 1.0000000 -D 1 1.00 - 0.6000000 1.0000000 -**** -C 0 -S 6 1.00 - 3047.5249000 0.0018347 - 457.3695100 0.0140373 - 103.9486900 0.0688426 - 29.2101550 0.2321844 - 9.2866630 0.4679413 - 3.1639270 0.3623120 -SP 3 1.00 - 7.8682724 -0.1193324 0.0689991 - 1.8812885 -0.1608542 0.3164240 - 0.5442493 1.1434564 0.7443083 -SP 1 1.00 - 0.1687144 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -N 0 -S 6 1.00 - 4173.5110000 0.0018348 - 627.4579000 0.0139950 - 142.9021000 0.0685870 - 40.2343300 0.2322410 - 12.8202100 0.4690700 - 4.3904370 0.3604550 -SP 3 1.00 - 11.6263580 -0.1149610 0.0675800 - 2.7162800 -0.1691180 0.3239070 - 0.7722180 1.1458520 0.7408950 -SP 1 1.00 - 0.2120313 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -O 0 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -SP 3 1.00 - 15.5396160 -0.1107775 0.0708743 - 3.5999336 -0.1480263 0.3397528 - 1.0137618 1.1307670 0.7271586 -SP 1 1.00 - 0.2700058 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -F 0 -S 6 1.00 - 7001.7130900 0.0018196169 - 1051.3660900 0.0139160796 - 239.2856900 0.0684053245 - 67.3974453 0.233185760 - 21.5199573 0.471267439 - 7.40310130 0.356618546 -SP 3 1.00 - 20.8479528 -0.108506975 0.0716287243 - 4.80830834 -0.146451658 0.3459121030 - 1.34406986 1.128688580 0.7224699570 -SP 1 1.00 - 0.358151393 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -Ne 0 -S 6 1.00 - 8425.8515300 0.0018843481 - 1268.5194000 0.0143368994 - 289.6214140 0.0701096233 - 81.8590040 0.2373732660 - 26.2515079 0.4730071260 - 9.09472051 0.3484012410 -SP 3 1.00 - 26.5321310 -0.107118287 0.0719095885 - 6.10175501 -0.146163821 0.3495133720 - 1.69627153 1.127773500 0.7199405120 -SP 1 1.00 - 0.44581870 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -Na 0 -S 6 1.00 - 9993.2000000 0.0019377 - 1499.8900000 0.0148070 - 341.9510000 0.0727060 - 94.6797000 0.2526290 - 29.7345000 0.4932420 - 10.0063000 0.3131690 -SP 6 1.00 - 150.9630000 -0.0035421 0.0050017 - 35.5878000 -0.0439590 0.0355110 - 11.1683000 -0.1097521 0.1428250 - 3.9020100 0.1873980 0.3386200 - 1.3817700 0.6466990 0.4515790 - 0.4663820 0.3060580 0.2732710 -SP 3 1.00 - 0.4979660 -0.2485030 -0.0230230 - 0.0843530 -0.1317040 0.9503590 - 0.0666350 1.2335200 0.0598580 -SP 1 1.00 - 0.0259544 1.0000000 1.0000000 -D 1 1.00 - 0.1750000 1.0000000 -**** -Mg 0 -S 6 1.00 - 11722.8000000 0.0019778 - 1759.9300000 0.0151140 - 400.8460000 0.0739110 - 112.8070000 0.2491910 - 35.9997000 0.4879280 - 12.1828000 0.3196620 -SP 6 1.00 - 189.1800000 -0.0032372 0.0049281 - 45.2119000 -0.0410080 0.0349890 - 14.3563000 -0.1126000 0.1407250 - 5.1388600 0.1486330 0.3336420 - 1.9065200 0.6164970 0.4449400 - 0.7058870 0.3648290 0.2692540 -SP 3 1.00 - 0.9293400 -0.2122900 -0.0224190 - 0.2690350 -0.1079850 0.1922700 - 0.1173790 1.1758400 0.8461810 -SP 1 1.00 - 0.0421061 1.0000000 1.0000000 -D 1 1.00 - 0.1750000 1.0000000 -**** -Al 0 -S 6 1.00 - 13983.1000000 0.00194267 - 2098.7500000 0.0148599 - 477.7050000 0.0728494 - 134.3600000 0.2468300 - 42.8709000 0.4872580 - 14.5189000 0.3234960 -SP 6 1.00 - 239.6680000 -0.00292619 0.00460285 - 57.4419000 -0.0374080 0.0331990 - 18.2859000 -0.1144870 0.1362820 - 6.5991400 0.1156350 0.3304760 - 2.4904900 0.6125950 0.4491460 - 0.9445400 0.3937990 0.2657040 -SP 3 1.00 - 1.2779000 -0.2276060 -0.0175130 - 0.3975900 0.00144583 0.2445330 - 0.1600950 1.0927900 0.8049340 -SP 1 1.00 - 0.0556577 1.0000000 1.0000000 -D 1 1.00 - 0.3250000 1.0000000 -**** -Si 0 -S 6 1.00 - 16115.9000000 0.00195948 - 2425.5800000 0.01492880 - 553.8670000 0.07284780 - 156.3400000 0.24613000 - 50.0683000 0.48591400 - 17.0178000 0.32500200 -SP 6 1.00 - 292.7180000 -0.00278094 0.00443826 - 69.8731000 -0.03571460 0.03266790 - 22.3363000 -0.11498500 0.13472100 - 8.1503900 0.09356340 0.32867800 - 3.1345800 0.60301700 0.44964000 - 1.2254300 0.41895900 0.26137200 -SP 3 1.00 - 1.7273800 -0.24463000 -0.01779510 - 0.5729220 0.00431572 0.25353900 - 0.2221920 1.09818000 0.80066900 -SP 1 1.00 - 0.0778369 1.00000000 1.00000000 -D 1 1.00 - 0.4500000 1.0000000 -**** -P 0 -S 6 1.00 - 19413.3000000 0.0018516 - 2909.4200000 0.0142062 - 661.3640000 0.0699995 - 185.7590000 0.2400790 - 59.1943000 0.4847620 - 20.0310000 0.3352000 -SP 6 1.00 - 339.4780000 -0.00278217 0.00456462 - 81.0101000 -0.0360499 0.03369360 - 25.8780000 -0.1166310 0.13975500 - 9.4522100 0.0968328 0.33936200 - 3.6656600 0.6144180 0.45092100 - 1.4674600 0.4037980 0.23858600 -SP 3 1.00 - 2.1562300 -0.2529230 -0.01776530 - 0.7489970 0.0328517 0.27405800 - 0.2831450 1.0812500 0.78542100 -SP 1 1.00 - 0.0998317 1.0000000 1.00000000 -D 1 1.00 - 0.5500000 1.0000000 -**** -S 0 -S 6 1.00 - 21917.1000000 0.0018690 - 3301.4900000 0.0142300 - 754.1460000 0.0696960 - 212.7110000 0.2384870 - 67.9896000 0.4833070 - 23.0515000 0.3380740 -SP 6 1.00 - 423.7350000 -0.0023767 0.0040610 - 100.7100000 -0.0316930 0.0306810 - 32.1599000 -0.1133170 0.1304520 - 11.8079000 0.0560900 0.3272050 - 4.6311000 0.5922550 0.4528510 - 1.8702500 0.4550060 0.2560420 -SP 3 1.00 - 2.6158400 -0.2503740 -0.0145110 - 0.9221670 0.0669570 0.3102630 - 0.3412870 1.0545100 0.7544830 -SP 1 1.00 - 0.1171670 1.0000000 1.0000000 -D 1 1.00 - 0.6500000 1.0000000 -**** -Cl 0 -S 6 1.00 - 25180.1000000 0.0018330 - 3780.3500000 0.0140340 - 860.4740000 0.0690970 - 242.1450000 0.2374520 - 77.3349000 0.4830340 - 26.2470000 0.3398560 -SP 6 1.00 - 491.7650000 -0.0022974 0.0039894 - 116.9840000 -0.0307140 0.0303180 - 37.4153000 -0.1125280 0.1298800 - 13.7834000 0.0450160 0.3279510 - 5.4521500 0.5893530 0.4535270 - 2.2258800 0.4652060 0.2521540 -SP 3 1.00 - 3.1864900 -0.2518300 -0.0142990 - 1.1442700 0.0615890 0.3235720 - 0.4203770 1.0601800 0.7435070 -SP 1 1.00 - 0.1426570 1.0000000 1.0000000 -D 1 1.00 - 0.7500000 1.0000000 -**** -Ar 0 -S 6 1.00 - 28348.3000000 0.00182526 - 4257.6200000 0.01396860 - 969.8570000 0.06870730 - 273.2630000 0.23620400 - 87.3695000 0.48221400 - 29.6867000 0.34204300 -SP 6 1.00 - 575.8910000 -0.00215972 0.00380665 - 136.8160000 -0.02907750 0.02923050 - 43.8098000 -0.11082700 0.12646700 - 16.2094000 0.02769990 0.32351000 - 6.4608400 0.57761300 0.45489600 - 2.6511400 0.48868800 0.25663000 -SP 3 1.00 - 3.8602800 -0.2555920 -0.01591970 - 1.4137300 0.0378066 0.32464600 - 0.5166460 1.0805600 0.74399000 -SP 1 1.00 - 0.1738880 1.0000000 1.0000000 -D 1 1.00 - 0.8500000 1.0000000 -**** -K 0 -S 6 1.00 - 31594.4200000 1.828010E-03 - 4744.3300000 1.399403E-02 - 1080.4190000 6.887129E-02 - 304.2338000 2.369760E-01 - 97.2458600 4.829040E-01 - 33.0249500 3.404795E-01 -SP 6 1.00 - 622.7625000 -2.502976E-03 4.094637E-03 - 147.8839000 -3.315550E-02 3.145199E-02 - 47.3273500 -1.226387E-01 1.351558E-01 - 17.5149500 5.353643E-02 3.390500E-01 - 6.9227220 6.193860E-01 4.629455E-01 - 2.7682770 4.345878E-01 2.242638E-01 -SP 6 1.00 - 11.8480200 1.277689E-02 -1.221377E-02 - 4.0792110 2.098767E-01 -6.900537E-03 - 1.7634810 -3.095274E-03 2.007466E-01 - 0.7889270 -5.593884E-01 4.281332E-01 - 0.3503870 -5.134760E-01 3.970156E-01 - 0.1463440 -6.598035E-02 1.104718E-01 -SP 3 1.00 - 0.7168010 -5.237772E-02 0.0316430 - 0.2337410 -2.798503E-01 -0.0404616 - 0.0386750 1.141547E+00 1.0120290 -SP 1 1.00 - 0.0165210 1.000000E+00 1.00000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Ca 0 -S 6 1.00 - 35264.8600000 1.813501E-03 - 5295.5030000 1.388493E-02 - 1206.0200000 6.836162E-02 - 339.6839000 2.356188E-01 - 108.6264000 4.820639E-01 - 36.9210300 3.429819E-01 -SP 6 1.00 - 706.3096000 2.448225E-03 4.020371E-03 - 167.8187000 3.241504E-02 3.100601E-02 - 53.8255800 1.226219E-01 1.337279E-01 - 20.0163800 -4.316965E-02 3.367983E-01 - 7.9702790 -6.126995E-01 4.631281E-01 - 3.2120590 -4.487540E-01 2.257532E-01 -SP 6 1.00 - 14.1951800 1.084500E-02 -1.289621E-02 - 4.8808280 2.088333E-01 -1.025198E-02 - 2.1603900 3.150338E-02 1.959781E-01 - 0.9878990 -5.526518E-01 4.357933E-01 - 0.4495170 -5.437997E-01 3.996452E-01 - 0.1873870 -6.669342E-02 9.713636E-02 -SP 3 1.00 - 1.0322710 -4.439720E-02 -0.4298621 - 0.3811710 -3.284563E-01 0.006935829 - 0.0651310 1.163010E+00 0.9705933 -SP 1 1.00 - 0.0260100 1.000000E+00 1.00000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Sc 0 -S 6 1.00 - 39088.9800000 1.803263E-03 - 5869.7920000 1.380769E-02 - 1336.9100000 6.800396E-02 - 376.6031000 2.347099E-01 - 120.4679000 4.815690E-01 - 40.9803200 3.445652E-01 -SP 6 1.00 - 786.2852000 2.451863E-03 4.039530E-03 - 186.8870000 3.259579E-02 3.122570E-02 - 60.0093500 1.238242E-01 1.349833E-01 - 22.2588300 -4.359890E-02 3.424793E-01 - 8.8851490 -6.177181E-01 4.623113E-01 - 3.6092110 -4.432823E-01 2.177524E-01 -SP 6 1.00 - 29.8435500 -2.586302E-03 -6.096652E-03 - 9.5423830 7.188424E-02 -2.628884E-02 - 4.0567900 2.503260E-01 5.091001E-02 - 1.7047030 -2.991003E-01 3.798097E-01 - 0.7062340 -7.446818E-01 5.170883E-01 - 0.2795360 -1.799776E-01 1.829772E-01 -SP 3 1.00 - 1.0656090 6.482978E-02 -0.2938440 - 0.4259330 3.253756E-01 0.09235323 - 0.0763200 -1.170806E+00 0.9847930 -SP 1 1.00 - 0.0295940 1.000000E+00 1.00000000 -D 3 1.00 - 11.1470100 8.747672E-02 - 2.8210430 3.795635E-01 - 0.8196200 7.180393E-01 -D 1 1.00 - 0.2214680 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Ti 0 -S 6 1.00 - 43152.9500000 1.791872E-03 - 6479.5710000 1.372392E-02 - 1475.6750000 6.762830E-02 - 415.6991000 2.337642E-01 - 133.0006000 4.810696E-01 - 45.2722200 3.462280E-01 -SP 6 1.00 - 874.6826000 2.431008E-03 4.017679E-03 - 207.9785000 3.233027E-02 3.113966E-02 - 66.8791800 1.242520E-01 1.349077E-01 - 24.8734700 -3.903905E-02 3.431672E-01 - 9.9684410 -6.171789E-01 4.625760E-01 - 4.0638260 -4.473097E-01 2.154603E-01 -SP 6 1.00 - 33.6436300 -2.940358E-03 -6.311620E-03 - 10.8756500 7.163103E-02 -2.697638E-02 - 4.6282250 2.528915E-01 5.316847E-02 - 1.9501260 -2.966401E-01 3.845549E-01 - 0.8094520 -7.432215E-01 5.127662E-01 - 0.3204740 -1.853520E-01 1.811135E-01 -SP 3 1.00 - 1.2241480 6.351465E-02 -0.2112070 - 0.4842630 3.151404E-01 0.07771998 - 0.0840960 -1.162595E+00 0.9898214 -SP 1 1.00 - 0.0320360 1.000000E+00 1.00000000 -D 3 1.00 - 13.6908500 8.589418E-02 - 3.5131540 3.784671E-01 - 1.0404340 7.161239E-01 -D 1 1.00 - 0.2869620 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -V 0 -S 6 1.00 - 47354.3300000 1.784513E-03 - 7110.7870000 1.366754E-02 - 1619.5910000 6.736122E-02 - 456.3379000 2.330552E-01 - 146.0606000 4.806316E-01 - 49.7579100 3.474802E-01 -SP 6 1.00 - 968.1484000 2.410599E-03 3.995005E-03 - 230.2821000 3.207243E-02 3.104061E-02 - 74.1459100 1.245942E-01 1.347747E-01 - 27.6410700 -3.482177E-02 3.437279E-01 - 11.1147500 -6.167374E-01 4.628759E-01 - 4.5431130 -4.509844E-01 2.135547E-01 -SP 6 1.00 - 37.6405000 -3.233199E-03 -6.494056E-03 - 12.2823800 7.130744E-02 -2.753453E-02 - 5.2333660 2.543820E-01 5.516284E-02 - 2.2089500 -2.933887E-01 3.879672E-01 - 0.9178800 -7.415695E-01 5.090258E-01 - 0.3634120 -1.909410E-01 1.803840E-01 -SP 3 1.00 - 1.3927810 6.139703E-02 -0.1891265 - 0.5439130 3.061130E-01 0.08005453 - 0.0914760 -1.154890E+00 0.9877399 -SP 1 1.00 - 0.0343120 1.000000E+00 1.00000000 -D 3 1.00 - 16.0502500 8.599899E-02 - 4.1600630 3.802996E-01 - 1.2432650 7.127659E-01 -D 1 1.00 - 0.3442770 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Cr 0 -S 6 1.00 - 51789.8100000 1.776182E-03 - 7776.8490000 1.360476E-02 - 1771.3850000 6.706925E-02 - 499.1588000 2.323104E-01 - 159.7982000 4.802410E-01 - 54.4702100 3.487653E-01 -SP 6 1.00 - 1064.3280000 2.399669E-03 3.986997E-03 - 253.2138000 3.194886E-02 3.104662E-02 - 81.6092400 1.250868E-01 1.350518E-01 - 30.4819300 -3.221866E-02 3.448865E-01 - 12.2943900 -6.172284E-01 4.628571E-01 - 5.0377220 -4.525936E-01 2.110426E-01 -SP 6 1.00 - 41.5629100 -3.454216E-03 -6.722497E-03 - 13.6762700 7.218428E-02 -2.806471E-02 - 5.8443900 2.544820E-01 5.820028E-02 - 2.4716090 -2.934534E-01 3.916988E-01 - 1.0283080 -7.385455E-01 5.047823E-01 - 0.4072500 -1.947157E-01 1.790290E-01 -SP 3 1.00 - 1.5714640 0.05892219 -0.1930100 - 0.6055800 0.2976055 0.0960562 - 0.0985610 -1.1475060 0.9817609 -SP 1 1.00 - 0.0364590 1.000000E+00 1.0000000 -D 3 1.00 - 18.4193000 8.650816E-02 - 4.8126610 3.826699E-01 - 1.4464470 7.093772E-01 -D 1 1.00 - 0.4004130 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Mn 0 -S 6 1.00 - 56347.1400000 1.771580E-03 - 8460.9430000 1.357081E-02 - 1927.3250000 6.690605E-02 - 543.2343000 2.318541E-01 - 173.9905000 4.799046E-01 - 59.3600500 3.495737E-01 -SP 6 1.00 - 1165.4120000 2.388751E-03 3.977318E-03 - 277.3276000 3.181708E-02 3.103112E-02 - 89.4727800 1.254670E-01 1.351894E-01 - 33.4825600 -2.955431E-02 3.457387E-01 - 13.5403700 -6.175160E-01 4.629205E-01 - 5.5579720 -4.544458E-01 2.090592E-01 -SP 6 1.00 - 45.8353200 -3.665856E-03 -6.887578E-03 - 15.1877700 7.231971E-02 -2.846816E-02 - 6.5007100 2.544486E-01 6.031832E-02 - 2.7515830 -2.910380E-01 3.938961E-01 - 1.1454040 -7.359860E-01 5.013769E-01 - 0.4536870 -1.997617E-01 1.792264E-01 -SP 3 1.00 - 1.7579990 0.05628572 -0.5035024 - 0.6670220 0.2897491 0.2345011 - 0.1051290 -1.1406530 0.9141257 -SP 1 1.00 - 0.0384180 1.000000E+00 1.00000000 -D 3 1.00 - 20.9435500 8.672702E-02 - 5.5104860 3.841883E-01 - 1.6650380 7.069071E-01 -D 1 1.00 - 0.4617330 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Fe 0 -S 6 1.00 - 61132.6200000 1.766111E-03 - 9179.3420000 1.353038E-02 - 2090.8570000 6.673128E-02 - 589.2479000 2.314823E-01 - 188.7543000 4.797058E-01 - 64.4462900 3.501976E-01 -SP 6 1.00 - 1259.9800000 2.438014E-03 4.028019E-03 - 299.8761000 3.224048E-02 3.144647E-02 - 96.8491700 1.265724E-01 1.368317E-01 - 36.3102000 -3.139902E-02 3.487236E-01 - 14.7299600 -6.207593E-01 4.617931E-01 - 6.0660750 -4.502914E-01 2.043058E-01 -SP 6 1.00 - 50.4348500 -3.873256E-03 -7.017128E-03 - 16.8392900 7.196598E-02 -2.877660E-02 - 7.1920860 2.556591E-01 6.181383E-02 - 3.0534200 -2.882837E-01 3.954946E-01 - 1.2736430 -7.342822E-01 4.989059E-01 - 0.5040910 -2.049353E-01 1.791251E-01 -SP 3 1.00 - 1.9503160 0.05694869 -0.4593796 - 0.7367210 0.2882915 0.2852139 - 0.1141770 -1.1381590 0.9076485 -SP 1 1.00 - 0.0411480 1.000000E+00 1.00000000 -D 3 1.00 - 23.1499400 8.876935E-02 - 6.1223680 3.896319E-01 - 1.8466010 7.014816E-01 -D 1 1.00 - 0.5043610 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Co 0 -S 6 1.00 - 66148.9900000 1.759787E-03 - 9933.0770000 1.348162E-02 - 2262.8160000 6.649342E-02 - 637.9154000 2.307939E-01 - 204.4122000 4.792919E-01 - 69.8253800 3.514097E-01 -SP 6 1.00 - 1378.8410000 2.376276E-03 3.971488E-03 - 328.2694000 3.167450E-02 3.108174E-02 - 106.0946000 1.262888E-01 1.357439E-01 - 39.8327500 -2.584552E-02 3.476827E-01 - 16.1862200 -6.183491E-01 4.626340E-01 - 6.6677880 -4.567008E-01 2.051632E-01 -SP 6 1.00 - 54.5235500 -3.993004E-03 -7.290772E-03 - 18.2978300 7.409663E-02 -2.926027E-02 - 7.8673480 2.542000E-01 6.564150E-02 - 3.3405340 -2.921657E-01 4.000652E-01 - 1.3937560 -7.318703E-01 4.950236E-01 - 0.5513260 -2.040784E-01 1.758240E-01 -SP 3 1.00 - 2.1519470 0.05379843 -0.2165496 - 0.8110630 0.2759971 0.1240488 - 0.1210170 -1.1296920 0.9724064 -SP 1 1.00 - 0.0430370 1.000000E+00 1.00000000 -D 3 1.00 - 25.5930600 9.004748E-02 - 6.8009900 3.931703E-01 - 2.0516470 6.976844E-01 -D 1 1.00 - 0.5556710 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Ni 0 -S 6 1.00 - 71396.3500000 1.753003E-03 - 10720.8400000 1.343122E-02 - 2442.1290000 6.627041E-02 - 688.4265000 2.302508E-01 - 220.6153000 4.790186E-01 - 75.3937300 3.523444E-01 -SP 6 1.00 - 1492.5320000 2.370714E-03 3.967554E-03 - 355.4013000 3.160566E-02 3.109479E-02 - 114.9534000 1.266335E-01 1.359517E-01 - 43.2204300 -2.417037E-02 3.485136E-01 - 17.5971000 -6.187775E-01 4.625498E-01 - 7.2577650 -4.576770E-01 2.035186E-01 -SP 6 1.00 - 59.3526100 -4.162002E-03 -7.421452E-03 - 20.0218100 7.425111E-02 -2.953410E-02 - 8.6145610 2.541360E-01 6.731852E-02 - 3.6605310 -2.903477E-01 4.016660E-01 - 1.5281110 -7.302121E-01 4.926623E-01 - 0.6040570 -2.076057E-01 1.756893E-01 -SP 3 1.00 - 2.3792760 0.05157888 -0.1887663 - 0.8858390 0.2707611 0.1015199 - 0.1285290 -1.1247700 0.9790906 -SP 1 1.00 - 0.0451950 1.000000E+00 1.00000000 -D 3 1.00 - 28.1914700 9.098881E-02 - 7.5235840 3.958208E-01 - 2.2712280 6.947154E-01 -D 1 1.00 - 0.6116030 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Cu 0 -S 6 1.00 - 76794.3800000 1.748161E-03 - 11530.7000000 1.339602E-02 - 2626.5750000 6.610885E-02 - 740.4903000 2.298265E-01 - 237.3528000 4.787675E-01 - 81.1581800 3.530739E-01 -SP 6 1.00 - 1610.8140000 2.364055E-03 3.963307E-03 - 383.6367000 3.153635E-02 3.110223E-02 - 124.1733000 1.269452E-01 1.361350E-01 - 46.7467800 -2.262840E-02 3.492914E-01 - 19.0656900 -6.192080E-01 4.624780E-01 - 7.8715670 -4.585393E-01 2.020102E-01 -SP 6 1.00 - 64.4573200 -4.331075E-03 -7.523725E-03 - 21.8521200 7.412307E-02 -2.975687E-02 - 9.4053430 2.542108E-01 6.849654E-02 - 3.9991680 -2.874843E-01 4.027141E-01 - 1.6702970 -7.291436E-01 4.908490E-01 - 0.6596270 -2.113951E-01 1.759268E-01 -SP 3 1.00 - 2.6000880 0.05027577 -0.1702911 - 0.9630940 0.2650040 0.09310133 - 0.1361610 -1.1201550 0.9814336 -SP 1 1.00 - 0.0473320 1.000000E+00 1.00000000 -D 3 1.00 - 30.8534100 9.199905E-02 - 8.2649850 3.985021E-01 - 2.4953320 6.917897E-01 -D 1 1.00 - 0.6676580 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Zn 0 -S 6 1.00 - 82400.9400000 1.743329E-03 - 12372.5500000 1.335966E-02 - 2818.3510000 6.594365E-02 - 794.5717000 2.294151E-01 - 254.7232000 4.785453E-01 - 87.1388000 3.537753E-01 -SP 6 1.00 - 1732.5690000 2.361459E-03 3.963125E-03 - 412.7149000 3.150177E-02 3.113411E-02 - 133.6780000 1.272774E-01 1.363931E-01 - 50.3858500 -2.145928E-02 3.501266E-01 - 20.5835800 -6.197652E-01 4.623179E-01 - 8.5059400 -4.590180E-01 2.004995E-01 -SP 6 1.00 - 69.3649200 -4.440098E-03 -7.689262E-03 - 23.6208200 7.505253E-02 -2.997982E-02 - 10.1847100 2.533111E-01 7.082411E-02 - 4.3340820 -2.881897E-01 4.046141E-01 - 1.8109180 -7.267052E-01 4.882325E-01 - 0.7148410 -2.133439E-01 1.751970E-01 -SP 3 1.00 - 2.8238420 0.04898543 -0.1586763 - 1.0395430 0.2592793 0.08379327 - 0.1432640 -1.1157110 0.9840547 -SP 1 1.00 - 0.0492960 1.000000E+00 1.00000000 -D 3 1.00 - 33.7076400 9.262648E-02 - 9.0611060 4.002980E-01 - 2.7383830 6.896608E-01 -D 1 1.00 - 0.7302940 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** - diff --git a/lib/basis/6-31Gs.g94 b/lib/basis/6-31Gs.g94 new file mode 120000 index 000000000..62a7e956a --- /dev/null +++ b/lib/basis/6-31Gs.g94 @@ -0,0 +1 @@ +6-31G*.g94 \ No newline at end of file diff --git a/lib/basis/6-31g**.g94 b/lib/basis/6-31g**.g94 new file mode 100644 index 000000000..ed1b686a8 --- /dev/null +++ b/lib/basis/6-31g**.g94 @@ -0,0 +1,808 @@ +! 6-31G** EMSL Basis Set Exchange Library 4/12/14 5:25 +! Elements References +! -------- ---------- +! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, +! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. +! Pople, J. Chem. Phys. 62, 2921 (1975). +! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, +! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) +! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. +! 109, 1223 (1998) +! Note: He and Ne are unpublished basis sets taken from the Gaussian +! program +! + + +! Elements References +! -------- ---------- +! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). +! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. +! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). +! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. +! 109, 1223 (1998) +! +! Note: He and Ne are unpublished basis sets taken from Gaussian. +! + +**** +H 0 +S 3 1.00 + 18.7311370 0.03349460 + 2.8253937 0.23472695 + 0.6401217 0.81375733 +S 1 1.00 + 0.1612778 1.0000000 +P 1 1.00 + 1.1000000 1.0000000 +**** +He 0 +S 3 1.00 + 38.4216340 0.0237660 + 5.7780300 0.1546790 + 1.2417740 0.4696300 +S 1 1.00 + 0.2979640 1.0000000 +P 1 1.00 + 1.1000000 1.0000000 +**** +Li 0 +S 6 1.00 + 642.4189200 0.0021426 + 96.7985150 0.0162089 + 22.0911210 0.0773156 + 6.2010703 0.2457860 + 1.9351177 0.4701890 + 0.6367358 0.3454708 +SP 3 1.00 + 2.3249184 -0.0350917 0.0089415 + 0.6324306 -0.1912328 0.1410095 + 0.0790534 1.0839878 0.9453637 +SP 1 1.00 + 0.0359620 1.0000000 1.0000000 +D 1 1.00 + 0.2000000 1.0000000 +**** +Be 0 +S 6 1.00 + 1264.5857000 0.0019448 + 189.9368100 0.0148351 + 43.1590890 0.0720906 + 12.0986630 0.2371542 + 3.8063232 0.4691987 + 1.2728903 0.3565202 +SP 3 1.00 + 3.1964631 -0.1126487 0.0559802 + 0.7478133 -0.2295064 0.2615506 + 0.2199663 1.1869167 0.7939723 +SP 1 1.00 + 0.0823099 1.0000000 1.0000000 +D 1 1.00 + 0.4000000 1.0000000 +**** +B 0 +S 6 1.00 + 2068.8823000 0.0018663 + 310.6495700 0.0142515 + 70.6830330 0.0695516 + 19.8610800 0.2325729 + 6.2993048 0.4670787 + 2.1270270 0.3634314 +SP 3 1.00 + 4.7279710 -0.1303938 0.0745976 + 1.1903377 -0.1307889 0.3078467 + 0.3594117 1.1309444 0.7434568 +SP 1 1.00 + 0.1267512 1.0000000 1.0000000 +D 1 1.00 + 0.6000000 1.0000000 +**** +C 0 +S 6 1.00 + 3047.5249000 0.0018347 + 457.3695100 0.0140373 + 103.9486900 0.0688426 + 29.2101550 0.2321844 + 9.2866630 0.4679413 + 3.1639270 0.3623120 +SP 3 1.00 + 7.8682724 -0.1193324 0.0689991 + 1.8812885 -0.1608542 0.3164240 + 0.5442493 1.1434564 0.7443083 +SP 1 1.00 + 0.1687144 1.0000000 1.0000000 +D 1 1.00 + 0.8000000 1.0000000 +**** +N 0 +S 6 1.00 + 4173.5110000 0.0018348 + 627.4579000 0.0139950 + 142.9021000 0.0685870 + 40.2343300 0.2322410 + 12.8202100 0.4690700 + 4.3904370 0.3604550 +SP 3 1.00 + 11.6263580 -0.1149610 0.0675800 + 2.7162800 -0.1691180 0.3239070 + 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Elements References +! -------- ---------- +! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, +! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. +! Pople, J. Chem. Phys. 62, 2921 (1975). +! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, +! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) +! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. +! 109, 1223 (1998) +! Note: He and Ne are unpublished basis sets taken from the Gaussian +! program +! + + +! Elements References +! -------- ---------- +! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). +! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. +! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). +! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. +! 109, 1223 (1998) +! +! 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7.505253E-02 -2.997982E-02 + 10.1847100 2.533111E-01 7.082411E-02 + 4.3340820 -2.881897E-01 4.046141E-01 + 1.8109180 -7.267052E-01 4.882325E-01 + 0.7148410 -2.133439E-01 1.751970E-01 +SP 3 1.00 + 2.8238420 0.04898543 -0.1586763 + 1.0395430 0.2592793 0.08379327 + 0.1432640 -1.1157110 0.9840547 +SP 1 1.00 + 0.0492960 1.000000E+00 1.00000000 +D 3 1.00 + 33.7076400 9.262648E-02 + 9.0611060 4.002980E-01 + 2.7383830 6.896608E-01 +D 1 1.00 + 0.7302940 1.0000000 +F 1 1.00 + 0.8000000 1.0000000 +**** + diff --git a/lib/basis/6-31gs.g94 b/lib/basis/6-31gs.g94 deleted file mode 100644 index 7441a1f7e..000000000 --- a/lib/basis/6-31gs.g94 +++ /dev/null @@ -1,804 +0,0 @@ -! 6-31G* EMSL Basis Set Exchange Library 4/12/14 5:25 -! Elements References -! -------- ---------- -! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, -! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. -! Pople, J. Chem. Phys. 62, 2921 (1975). -! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, -! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) -! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -! 109, 1223 (1998) -! Note: He and Ne are unpublished basis sets taken from the Gaussian -! program -! - - -! Elements References -! -------- ---------- -! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). -! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. -! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). -! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -! 109, 1223 (1998) -! -! Note: He and Ne are unpublished basis sets taken from Gaussian. -! - -**** -H 0 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -**** -He 0 -S 3 1.00 - 38.4216340 0.0237660 - 5.7780300 0.1546790 - 1.2417740 0.4696300 -S 1 1.00 - 0.2979640 1.0000000 -**** -Li 0 -S 6 1.00 - 642.4189200 0.0021426 - 96.7985150 0.0162089 - 22.0911210 0.0773156 - 6.2010703 0.2457860 - 1.9351177 0.4701890 - 0.6367358 0.3454708 -SP 3 1.00 - 2.3249184 -0.0350917 0.0089415 - 0.6324306 -0.1912328 0.1410095 - 0.0790534 1.0839878 0.9453637 -SP 1 1.00 - 0.0359620 1.0000000 1.0000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Be 0 -S 6 1.00 - 1264.5857000 0.0019448 - 189.9368100 0.0148351 - 43.1590890 0.0720906 - 12.0986630 0.2371542 - 3.8063232 0.4691987 - 1.2728903 0.3565202 -SP 3 1.00 - 3.1964631 -0.1126487 0.0559802 - 0.7478133 -0.2295064 0.2615506 - 0.2199663 1.1869167 0.7939723 -SP 1 1.00 - 0.0823099 1.0000000 1.0000000 -D 1 1.00 - 0.4000000 1.0000000 -**** -B 0 -S 6 1.00 - 2068.8823000 0.0018663 - 310.6495700 0.0142515 - 70.6830330 0.0695516 - 19.8610800 0.2325729 - 6.2993048 0.4670787 - 2.1270270 0.3634314 -SP 3 1.00 - 4.7279710 -0.1303938 0.0745976 - 1.1903377 -0.1307889 0.3078467 - 0.3594117 1.1309444 0.7434568 -SP 1 1.00 - 0.1267512 1.0000000 1.0000000 -D 1 1.00 - 0.6000000 1.0000000 -**** -C 0 -S 6 1.00 - 3047.5249000 0.0018347 - 457.3695100 0.0140373 - 103.9486900 0.0688426 - 29.2101550 0.2321844 - 9.2866630 0.4679413 - 3.1639270 0.3623120 -SP 3 1.00 - 7.8682724 -0.1193324 0.0689991 - 1.8812885 -0.1608542 0.3164240 - 0.5442493 1.1434564 0.7443083 -SP 1 1.00 - 0.1687144 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -N 0 -S 6 1.00 - 4173.5110000 0.0018348 - 627.4579000 0.0139950 - 142.9021000 0.0685870 - 40.2343300 0.2322410 - 12.8202100 0.4690700 - 4.3904370 0.3604550 -SP 3 1.00 - 11.6263580 -0.1149610 0.0675800 - 2.7162800 -0.1691180 0.3239070 - 0.7722180 1.1458520 0.7408950 -SP 1 1.00 - 0.2120313 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -O 0 -S 6 1.00 - 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0.8000000 1.0000000 -**** -Cu 0 -S 6 1.00 - 76794.3800000 1.748161E-03 - 11530.7000000 1.339602E-02 - 2626.5750000 6.610885E-02 - 740.4903000 2.298265E-01 - 237.3528000 4.787675E-01 - 81.1581800 3.530739E-01 -SP 6 1.00 - 1610.8140000 2.364055E-03 3.963307E-03 - 383.6367000 3.153635E-02 3.110223E-02 - 124.1733000 1.269452E-01 1.361350E-01 - 46.7467800 -2.262840E-02 3.492914E-01 - 19.0656900 -6.192080E-01 4.624780E-01 - 7.8715670 -4.585393E-01 2.020102E-01 -SP 6 1.00 - 64.4573200 -4.331075E-03 -7.523725E-03 - 21.8521200 7.412307E-02 -2.975687E-02 - 9.4053430 2.542108E-01 6.849654E-02 - 3.9991680 -2.874843E-01 4.027141E-01 - 1.6702970 -7.291436E-01 4.908490E-01 - 0.6596270 -2.113951E-01 1.759268E-01 -SP 3 1.00 - 2.6000880 0.05027577 -0.1702911 - 0.9630940 0.2650040 0.09310133 - 0.1361610 -1.1201550 0.9814336 -SP 1 1.00 - 0.0473320 1.000000E+00 1.00000000 -D 3 1.00 - 30.8534100 9.199905E-02 - 8.2649850 3.985021E-01 - 2.4953320 6.917897E-01 -D 1 1.00 - 0.6676580 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Zn 0 -S 6 1.00 - 82400.9400000 1.743329E-03 - 12372.5500000 1.335966E-02 - 2818.3510000 6.594365E-02 - 794.5717000 2.294151E-01 - 254.7232000 4.785453E-01 - 87.1388000 3.537753E-01 -SP 6 1.00 - 1732.5690000 2.361459E-03 3.963125E-03 - 412.7149000 3.150177E-02 3.113411E-02 - 133.6780000 1.272774E-01 1.363931E-01 - 50.3858500 -2.145928E-02 3.501266E-01 - 20.5835800 -6.197652E-01 4.623179E-01 - 8.5059400 -4.590180E-01 2.004995E-01 -SP 6 1.00 - 69.3649200 -4.440098E-03 -7.689262E-03 - 23.6208200 7.505253E-02 -2.997982E-02 - 10.1847100 2.533111E-01 7.082411E-02 - 4.3340820 -2.881897E-01 4.046141E-01 - 1.8109180 -7.267052E-01 4.882325E-01 - 0.7148410 -2.133439E-01 1.751970E-01 -SP 3 1.00 - 2.8238420 0.04898543 -0.1586763 - 1.0395430 0.2592793 0.08379327 - 0.1432640 -1.1157110 0.9840547 -SP 1 1.00 - 0.0492960 1.000000E+00 1.00000000 -D 3 1.00 - 33.7076400 9.262648E-02 - 9.0611060 4.002980E-01 - 2.7383830 6.896608E-01 -D 1 1.00 - 0.7302940 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** - diff --git a/lib/basis/6-31gs.g94 b/lib/basis/6-31gs.g94 new file mode 120000 index 000000000..c7b036dd7 --- /dev/null +++ b/lib/basis/6-31gs.g94 @@ -0,0 +1 @@ +6-31g*.g94 \ No newline at end of file diff --git a/lib/basis/6-31gss.g94 b/lib/basis/6-31gss.g94 deleted file mode 100644 index ed1b686a8..000000000 --- a/lib/basis/6-31gss.g94 +++ /dev/null @@ -1,808 +0,0 @@ -! 6-31G** EMSL Basis Set Exchange Library 4/12/14 5:25 -! Elements References -! -------- ---------- -! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, -! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. -! Pople, J. Chem. Phys. 62, 2921 (1975). -! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, -! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) -! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -! 109, 1223 (1998) -! Note: He and Ne are unpublished basis sets taken from the Gaussian -! program -! - - -! Elements References -! -------- ---------- -! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). -! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. -! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). -! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -! 109, 1223 (1998) -! -! Note: He and Ne are unpublished basis sets taken from Gaussian. -! - -**** -H 0 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -P 1 1.00 - 1.1000000 1.0000000 -**** -He 0 -S 3 1.00 - 38.4216340 0.0237660 - 5.7780300 0.1546790 - 1.2417740 0.4696300 -S 1 1.00 - 0.2979640 1.0000000 -P 1 1.00 - 1.1000000 1.0000000 -**** -Li 0 -S 6 1.00 - 642.4189200 0.0021426 - 96.7985150 0.0162089 - 22.0911210 0.0773156 - 6.2010703 0.2457860 - 1.9351177 0.4701890 - 0.6367358 0.3454708 -SP 3 1.00 - 2.3249184 -0.0350917 0.0089415 - 0.6324306 -0.1912328 0.1410095 - 0.0790534 1.0839878 0.9453637 -SP 1 1.00 - 0.0359620 1.0000000 1.0000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Be 0 -S 6 1.00 - 1264.5857000 0.0019448 - 189.9368100 0.0148351 - 43.1590890 0.0720906 - 12.0986630 0.2371542 - 3.8063232 0.4691987 - 1.2728903 0.3565202 -SP 3 1.00 - 3.1964631 -0.1126487 0.0559802 - 0.7478133 -0.2295064 0.2615506 - 0.2199663 1.1869167 0.7939723 -SP 1 1.00 - 0.0823099 1.0000000 1.0000000 -D 1 1.00 - 0.4000000 1.0000000 -**** -B 0 -S 6 1.00 - 2068.8823000 0.0018663 - 310.6495700 0.0142515 - 70.6830330 0.0695516 - 19.8610800 0.2325729 - 6.2993048 0.4670787 - 2.1270270 0.3634314 -SP 3 1.00 - 4.7279710 -0.1303938 0.0745976 - 1.1903377 -0.1307889 0.3078467 - 0.3594117 1.1309444 0.7434568 -SP 1 1.00 - 0.1267512 1.0000000 1.0000000 -D 1 1.00 - 0.6000000 1.0000000 -**** -C 0 -S 6 1.00 - 3047.5249000 0.0018347 - 457.3695100 0.0140373 - 103.9486900 0.0688426 - 29.2101550 0.2321844 - 9.2866630 0.4679413 - 3.1639270 0.3623120 -SP 3 1.00 - 7.8682724 -0.1193324 0.0689991 - 1.8812885 -0.1608542 0.3164240 - 0.5442493 1.1434564 0.7443083 -SP 1 1.00 - 0.1687144 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -N 0 -S 6 1.00 - 4173.5110000 0.0018348 - 627.4579000 0.0139950 - 142.9021000 0.0685870 - 40.2343300 0.2322410 - 12.8202100 0.4690700 - 4.3904370 0.3604550 -SP 3 1.00 - 11.6263580 -0.1149610 0.0675800 - 2.7162800 -0.1691180 0.3239070 - 0.7722180 1.1458520 0.7408950 -SP 1 1.00 - 0.2120313 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -O 0 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -SP 3 1.00 - 15.5396160 -0.1107775 0.0708743 - 3.5999336 -0.1480263 0.3397528 - 1.0137618 1.1307670 0.7271586 -SP 1 1.00 - 0.2700058 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -F 0 -S 6 1.00 - 7001.7130900 0.0018196169 - 1051.3660900 0.0139160796 - 239.2856900 0.0684053245 - 67.3974453 0.233185760 - 21.5199573 0.471267439 - 7.40310130 0.356618546 -SP 3 1.00 - 20.8479528 -0.108506975 0.0716287243 - 4.80830834 -0.146451658 0.3459121030 - 1.34406986 1.128688580 0.7224699570 -SP 1 1.00 - 0.358151393 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -Ne 0 -S 6 1.00 - 8425.8515300 0.0018843481 - 1268.5194000 0.0143368994 - 289.6214140 0.0701096233 - 81.8590040 0.2373732660 - 26.2515079 0.4730071260 - 9.09472051 0.3484012410 -SP 3 1.00 - 26.5321310 -0.107118287 0.0719095885 - 6.10175501 -0.146163821 0.3495133720 - 1.69627153 1.127773500 0.7199405120 -SP 1 1.00 - 0.44581870 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -Na 0 -S 6 1.00 - 9993.2000000 0.0019377 - 1499.8900000 0.0148070 - 341.9510000 0.0727060 - 94.6797000 0.2526290 - 29.7345000 0.4932420 - 10.0063000 0.3131690 -SP 6 1.00 - 150.9630000 -0.0035421 0.0050017 - 35.5878000 -0.0439590 0.0355110 - 11.1683000 -0.1097521 0.1428250 - 3.9020100 0.1873980 0.3386200 - 1.3817700 0.6466990 0.4515790 - 0.4663820 0.3060580 0.2732710 -SP 3 1.00 - 0.4979660 -0.2485030 -0.0230230 - 0.0843530 -0.1317040 0.9503590 - 0.0666350 1.2335200 0.0598580 -SP 1 1.00 - 0.0259544 1.0000000 1.0000000 -D 1 1.00 - 0.1750000 1.0000000 -**** -Mg 0 -S 6 1.00 - 11722.8000000 0.0019778 - 1759.9300000 0.0151140 - 400.8460000 0.0739110 - 112.8070000 0.2491910 - 35.9997000 0.4879280 - 12.1828000 0.3196620 -SP 6 1.00 - 189.1800000 -0.0032372 0.0049281 - 45.2119000 -0.0410080 0.0349890 - 14.3563000 -0.1126000 0.1407250 - 5.1388600 0.1486330 0.3336420 - 1.9065200 0.6164970 0.4449400 - 0.7058870 0.3648290 0.2692540 -SP 3 1.00 - 0.9293400 -0.2122900 -0.0224190 - 0.2690350 -0.1079850 0.1922700 - 0.1173790 1.1758400 0.8461810 -SP 1 1.00 - 0.0421061 1.0000000 1.0000000 -D 1 1.00 - 0.1750000 1.0000000 -**** -Al 0 -S 6 1.00 - 13983.1000000 0.00194267 - 2098.7500000 0.0148599 - 477.7050000 0.0728494 - 134.3600000 0.2468300 - 42.8709000 0.4872580 - 14.5189000 0.3234960 -SP 6 1.00 - 239.6680000 -0.00292619 0.00460285 - 57.4419000 -0.0374080 0.0331990 - 18.2859000 -0.1144870 0.1362820 - 6.5991400 0.1156350 0.3304760 - 2.4904900 0.6125950 0.4491460 - 0.9445400 0.3937990 0.2657040 -SP 3 1.00 - 1.2779000 -0.2276060 -0.0175130 - 0.3975900 0.00144583 0.2445330 - 0.1600950 1.0927900 0.8049340 -SP 1 1.00 - 0.0556577 1.0000000 1.0000000 -D 1 1.00 - 0.3250000 1.0000000 -**** -Si 0 -S 6 1.00 - 16115.9000000 0.00195948 - 2425.5800000 0.01492880 - 553.8670000 0.07284780 - 156.3400000 0.24613000 - 50.0683000 0.48591400 - 17.0178000 0.32500200 -SP 6 1.00 - 292.7180000 -0.00278094 0.00443826 - 69.8731000 -0.03571460 0.03266790 - 22.3363000 -0.11498500 0.13472100 - 8.1503900 0.09356340 0.32867800 - 3.1345800 0.60301700 0.44964000 - 1.2254300 0.41895900 0.26137200 -SP 3 1.00 - 1.7273800 -0.24463000 -0.01779510 - 0.5729220 0.00431572 0.25353900 - 0.2221920 1.09818000 0.80066900 -SP 1 1.00 - 0.0778369 1.00000000 1.00000000 -D 1 1.00 - 0.4500000 1.0000000 -**** -P 0 -S 6 1.00 - 19413.3000000 0.0018516 - 2909.4200000 0.0142062 - 661.3640000 0.0699995 - 185.7590000 0.2400790 - 59.1943000 0.4847620 - 20.0310000 0.3352000 -SP 6 1.00 - 339.4780000 -0.00278217 0.00456462 - 81.0101000 -0.0360499 0.03369360 - 25.8780000 -0.1166310 0.13975500 - 9.4522100 0.0968328 0.33936200 - 3.6656600 0.6144180 0.45092100 - 1.4674600 0.4037980 0.23858600 -SP 3 1.00 - 2.1562300 -0.2529230 -0.01776530 - 0.7489970 0.0328517 0.27405800 - 0.2831450 1.0812500 0.78542100 -SP 1 1.00 - 0.0998317 1.0000000 1.00000000 -D 1 1.00 - 0.5500000 1.0000000 -**** -S 0 -S 6 1.00 - 21917.1000000 0.0018690 - 3301.4900000 0.0142300 - 754.1460000 0.0696960 - 212.7110000 0.2384870 - 67.9896000 0.4833070 - 23.0515000 0.3380740 -SP 6 1.00 - 423.7350000 -0.0023767 0.0040610 - 100.7100000 -0.0316930 0.0306810 - 32.1599000 -0.1133170 0.1304520 - 11.8079000 0.0560900 0.3272050 - 4.6311000 0.5922550 0.4528510 - 1.8702500 0.4550060 0.2560420 -SP 3 1.00 - 2.6158400 -0.2503740 -0.0145110 - 0.9221670 0.0669570 0.3102630 - 0.3412870 1.0545100 0.7544830 -SP 1 1.00 - 0.1171670 1.0000000 1.0000000 -D 1 1.00 - 0.6500000 1.0000000 -**** -Cl 0 -S 6 1.00 - 25180.1000000 0.0018330 - 3780.3500000 0.0140340 - 860.4740000 0.0690970 - 242.1450000 0.2374520 - 77.3349000 0.4830340 - 26.2470000 0.3398560 -SP 6 1.00 - 491.7650000 -0.0022974 0.0039894 - 116.9840000 -0.0307140 0.0303180 - 37.4153000 -0.1125280 0.1298800 - 13.7834000 0.0450160 0.3279510 - 5.4521500 0.5893530 0.4535270 - 2.2258800 0.4652060 0.2521540 -SP 3 1.00 - 3.1864900 -0.2518300 -0.0142990 - 1.1442700 0.0615890 0.3235720 - 0.4203770 1.0601800 0.7435070 -SP 1 1.00 - 0.1426570 1.0000000 1.0000000 -D 1 1.00 - 0.7500000 1.0000000 -**** -Ar 0 -S 6 1.00 - 28348.3000000 0.00182526 - 4257.6200000 0.01396860 - 969.8570000 0.06870730 - 273.2630000 0.23620400 - 87.3695000 0.48221400 - 29.6867000 0.34204300 -SP 6 1.00 - 575.8910000 -0.00215972 0.00380665 - 136.8160000 -0.02907750 0.02923050 - 43.8098000 -0.11082700 0.12646700 - 16.2094000 0.02769990 0.32351000 - 6.4608400 0.57761300 0.45489600 - 2.6511400 0.48868800 0.25663000 -SP 3 1.00 - 3.8602800 -0.2555920 -0.01591970 - 1.4137300 0.0378066 0.32464600 - 0.5166460 1.0805600 0.74399000 -SP 1 1.00 - 0.1738880 1.0000000 1.0000000 -D 1 1.00 - 0.8500000 1.0000000 -**** -K 0 -S 6 1.00 - 31594.4200000 1.828010E-03 - 4744.3300000 1.399403E-02 - 1080.4190000 6.887129E-02 - 304.2338000 2.369760E-01 - 97.2458600 4.829040E-01 - 33.0249500 3.404795E-01 -SP 6 1.00 - 622.7625000 -2.502976E-03 4.094637E-03 - 147.8839000 -3.315550E-02 3.145199E-02 - 47.3273500 -1.226387E-01 1.351558E-01 - 17.5149500 5.353643E-02 3.390500E-01 - 6.9227220 6.193860E-01 4.629455E-01 - 2.7682770 4.345878E-01 2.242638E-01 -SP 6 1.00 - 11.8480200 1.277689E-02 -1.221377E-02 - 4.0792110 2.098767E-01 -6.900537E-03 - 1.7634810 -3.095274E-03 2.007466E-01 - 0.7889270 -5.593884E-01 4.281332E-01 - 0.3503870 -5.134760E-01 3.970156E-01 - 0.1463440 -6.598035E-02 1.104718E-01 -SP 3 1.00 - 0.7168010 -5.237772E-02 0.0316430 - 0.2337410 -2.798503E-01 -0.0404616 - 0.0386750 1.141547E+00 1.0120290 -SP 1 1.00 - 0.0165210 1.000000E+00 1.00000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Ca 0 -S 6 1.00 - 35264.8600000 1.813501E-03 - 5295.5030000 1.388493E-02 - 1206.0200000 6.836162E-02 - 339.6839000 2.356188E-01 - 108.6264000 4.820639E-01 - 36.9210300 3.429819E-01 -SP 6 1.00 - 706.3096000 2.448225E-03 4.020371E-03 - 167.8187000 3.241504E-02 3.100601E-02 - 53.8255800 1.226219E-01 1.337279E-01 - 20.0163800 -4.316965E-02 3.367983E-01 - 7.9702790 -6.126995E-01 4.631281E-01 - 3.2120590 -4.487540E-01 2.257532E-01 -SP 6 1.00 - 14.1951800 1.084500E-02 -1.289621E-02 - 4.8808280 2.088333E-01 -1.025198E-02 - 2.1603900 3.150338E-02 1.959781E-01 - 0.9878990 -5.526518E-01 4.357933E-01 - 0.4495170 -5.437997E-01 3.996452E-01 - 0.1873870 -6.669342E-02 9.713636E-02 -SP 3 1.00 - 1.0322710 -4.439720E-02 -0.4298621 - 0.3811710 -3.284563E-01 0.006935829 - 0.0651310 1.163010E+00 0.9705933 -SP 1 1.00 - 0.0260100 1.000000E+00 1.00000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Sc 0 -S 6 1.00 - 39088.9800000 1.803263E-03 - 5869.7920000 1.380769E-02 - 1336.9100000 6.800396E-02 - 376.6031000 2.347099E-01 - 120.4679000 4.815690E-01 - 40.9803200 3.445652E-01 -SP 6 1.00 - 786.2852000 2.451863E-03 4.039530E-03 - 186.8870000 3.259579E-02 3.122570E-02 - 60.0093500 1.238242E-01 1.349833E-01 - 22.2588300 -4.359890E-02 3.424793E-01 - 8.8851490 -6.177181E-01 4.623113E-01 - 3.6092110 -4.432823E-01 2.177524E-01 -SP 6 1.00 - 29.8435500 -2.586302E-03 -6.096652E-03 - 9.5423830 7.188424E-02 -2.628884E-02 - 4.0567900 2.503260E-01 5.091001E-02 - 1.7047030 -2.991003E-01 3.798097E-01 - 0.7062340 -7.446818E-01 5.170883E-01 - 0.2795360 -1.799776E-01 1.829772E-01 -SP 3 1.00 - 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diff --git a/lib/basis/6-31gss.g94 b/lib/basis/6-31gss.g94 new file mode 120000 index 000000000..1f15651ef --- /dev/null +++ b/lib/basis/6-31gss.g94 @@ -0,0 +1 @@ +6-31g**.g94 \ No newline at end of file diff --git a/tests/unit/fixture.h b/tests/unit/fixture.h index 210717885..6e2512a8f 100644 --- a/tests/unit/fixture.h +++ b/tests/unit/fixture.h @@ -21,7 +21,7 @@ namespace unit { class DefaultFixture { public: DefaultFixture() : atoms{ {8, 0.,0.,0.}, {8, 0.,0.,2.}, {1, 0.,-1.,-1.}, {1, 0.,1.,3.}}, - obs("6-31gs", atoms), + obs("6-31g*", atoms), dfbs("aug-cc-pvdz", atoms) {} protected: std::vector atoms; diff --git a/tests/unit/test-basis.cc b/tests/unit/test-basis.cc index 70c683557..435ff6573 100644 --- a/tests/unit/test-basis.cc +++ b/tests/unit/test-basis.cc @@ -13,10 +13,11 @@ TEST_CASE("Basis", "[basis]") { REQUIRE(bs.nbf() > 0); }; for(auto&& bs_name : {"3-21g", + "6-311g**", "6-311gss", "6-31g", - "6-31gs", - "6-31gss", + "6-31g*", + "6-31g**", "ano-rcc", "aug-cc-pv5z-cabs", "aug-cc-pvdz-cabs",