CFOUR¶
Input File |
Description |
|---|---|
geometries from a variety of input formats. references from psi4, testing whether geometry strings read identically for psi4/cfour |
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single-point CCSDT/qz2p on NH2 |
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SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type. |
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geometry after three optimization cycles for a variety of input formats, references from psi4 |
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Basis set spherical/Cartesian with basis and puream |
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single-point CC3/qz2p on water |
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single-point HF/qz2p on NH2 |
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single-point CCSD/qz2p on NH2 with aobasis |
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RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is apecified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates. |
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Various basis set extrapolation tests only in Cfour instead of Psi4 |
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single-point CCSD(T)/qz2p on NH2 with ecc |
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single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core |
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optimization CCSD(T)/dzp on water |
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single-point CCSD/qz2p on water with aobasis |
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single-point CCSD(T)/qz2p on NH2 with ecc, aobasis |
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MP4 energy components. Checks that computed identically between cfour and psi4 |
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single-point CCSD/qz2p on NH2 |
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single-point HF/qz2p on NH2 |
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single-point CCSD(T)/qc2p on water with ecc, aobasis |
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single-point CCSD(T)/qz2p on water |
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single-point CCSD(T)/qz2p on water with aobasis |
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single-point CCSDT/qz2p on water |
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Basis set spherical/Cartesian behavior in cfour |
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single-point MP2/qz2p on NH2 |
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optimization MP2/cc-pvtz on water |
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MP2 energy components. Checks that computed identically between cfour and psi4 |
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single-point MP2/qz2p on NH2 |
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single-point CCSDT/qz2p on NH2 |
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Basis set spherical/Cartesian with basis and cfour_spherical |
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single-point CCSD(T)/qz2p |
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single-point MP2/qz2p on water |
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single-point CCSD/qz2p on NH2 |
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geometry after three optimization cycles on A24 database, cfour matches psi4 |
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UHF MP2 energy components. Checks that computed identically between cfour and psi4 |
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All-electron MP2 6-31G** geometry optimization of water |
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Translating psi4 options to cfour, part i |
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UHF MP3 energy components. Checks that converted identically between cfour and psi4 |
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testing best practices options, part ii |
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single-point HF/qz2p on water |
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optimization HF/svp on water |
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optimization CCSD(T)/dzp on water with ecc, aobasis |
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single point CCSD/qz2p on water |
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single-point CCSD(T)/qz2p on NH2 |
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Basis set spherical/Cartesian with cfour_basis and cfour_spherical |
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MP3 energy components. Checks that computed identically between cfour and psi4 |
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testing best practices options, part i |
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Basis set spherical/Cartesian with cfour_basis and puream |
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ROHF MP2 energy components. Checks that computed identically between cfour and psi4 |
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single-point CCSD(T)/qz2p on NH2 with ecc, aobasis |
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single-point CC3/qz2p on NH2 |
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single-point CCSD(T)/qz2p on NH2 with aobasis |
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Translating psi4 options to cfour, part ii |
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single-point CCSD(T)/qz2p on NH2 with aobasis |
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MP2/cc-PVDZ computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates. |
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single-point CCSD(T)/qz2p on water with ecc module |
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single-point MP4/qz2p on NH2 |
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single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core |
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MP2 optimization of dimers with one momomer ghosted. Gradients after three opt cycles are compared with those from psi4. |
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Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods. |
