CFOURΒΆ

Input File Description
cfour/scf4 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.
cfour/kw-5 Basis set spherical/Cartesian with basis and cfour_spherical
cfour/kw-8 Translating psi4 options to cfour, part ii
cfour/mp2-1 All-electron MP2 6-31G** geometry optimization of water
cfour/pywrap-cbs1 Various basis set extrapolation tests only in Cfour instead of Psi4
cfour/sp-rhf-ccsd_t_ single-point CCSD(T)/qz2p on water
cfour/sp-rohf-ccsd_t_-fc single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core
cfour/sp-rhf-cc3 single-point CC3/qz2p on water
cfour/sp-rhf-ccsd_t_-ao-ecc single-point CCSD(T)/qc2p on water with ecc, aobasis
cfour/mints5 geometries from a variety of input formats. references from psi4, testing whether geometry strings read identically for psi4/cfour
cfour/psi-rohf-scsmp2 ROHF MP2 energy components. Checks that computed identically between cfour and psi4
cfour/sp-uhf-ccsd_t_-ao-ecc single-point CCSD(T)/qz2p on NH2 with ecc, aobasis
cfour/kw-7 Translating psi4 options to cfour, part i
cfour/sp-uhf-mp2 single-point MP2/qz2p on NH2
cfour/sp-rhf-mp2 single-point MP2/qz2p on water
cfour/psi-uhf-mp3 UHF MP3 energy components. Checks that converted identically between cfour and psi4
cfour/sp-uhf-ccsdt single-point CCSDT/qz2p on NH2
cfour/sp-rhf-ccsd_t_-ao single-point CCSD(T)/qz2p on water with aobasis
cfour/dfmp2-1 MP2/cc-PVDZ computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.
cfour/kw-2 testing best practices options, part ii
cfour/sp-rohf-ccsd-ao single-point CCSD/qz2p on NH2 with aobasis
cfour/sp-uhf-ccsd_t_-ao single-point CCSD(T)/qz2p on NH2 with aobasis
cfour/mints5-grad geometry after three optimization cycles for a variety of input formats, references from psi4
cfour/sp-rohf-mp2-sc single-point MP2/qz2p on NH2
cfour/sp-rhf-ccsd_t_-fc single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core
cfour/kw-6 Basis set spherical/Cartesian with cfour_basis and puream
cfour/sp-rhf-ccsd single point CCSD/qz2p on water
cfour/psi-uhf-scsmp2 UHF MP2 energy components. Checks that computed identically between cfour and psi4
cfour/psi-rhf-scsmp2 MP2 energy components. Checks that computed identically between cfour and psi4
cfour/sp-rohf-ccsd_t_ single-point CCSD(T)/qz2p on NH2
cfour/opt-rhf-ccsd_t_ optimization CCSD(T)/dzp on water
cfour/sp-uhf-ccsd_t_ single-point CCSD(T)/qz2p
cfour/sp-rhf-ccsdt single-point CCSDT/qz2p on water
cfour/psi-a24-grad geometry after three optimization cycles on A24 database, cfour matches psi4
cfour/kw-4 Basis set spherical/Cartesian with basis and puream
cfour/sp-uhf-ccsd_t_-ecc single-point CCSD(T)/qz2p on NH2 with ecc
cfour/pywrap-basis 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.
cfour/sp-rhf-ccsd_t_-ecc single-point CCSD(T)/qz2p on water with ecc module
cfour/sp-rohf-ccsd_t_-ao single-point CCSD(T)/qz2p on NH2 with aobasis
cfour/sp-rohf-scf single-point HF/qz2p on NH2
cfour/puream Basis set spherical/Cartesian behavior in cfour
cfour/psi-mp4 MP4 energy components. Checks that computed identically between cfour and psi4
cfour/kw-1 testing best practices options, part i
cfour/psi-ghost-grad MP2 optimization of dimers with one momomer ghosted. Gradients after three opt cycles are compared with those from psi4.
cfour/opt-rhf-mp2 optimization MP2/cc-pvtz on water
cfour/opt-rhf-scf optimization HF/svp on water
cfour/sp-rohf-ccsdt single-point CCSDT/qz2p on NH2
cfour/sp-uhf-ccsd single-point CCSD/qz2p on NH2
cfour/pywrap-db1 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.
cfour/kw-3 Basis set spherical/Cartesian with cfour_basis and cfour_spherical
cfour/opt-rhf-ccsd_t_-ecc optimization CCSD(T)/dzp on water with ecc, aobasis
cfour/sp-uhf-scf single-point HF/qz2p on NH2
cfour/sp-rhf-scf single-point HF/qz2p on water
cfour/sp-rohf-mp4-sc single-point MP4/qz2p on NH2
cfour/psi-rhf-mp3 MP3 energy components. Checks that computed identically between cfour and psi4
cfour/sp-uhf-cc3 single-point CC3/qz2p on NH2
cfour/sp-rohf-ccsd_t_-ao-ecc single-point CCSD(T)/qz2p on NH2 with ecc, aobasis
cfour/sp-rhf-ccsd-ao single-point CCSD/qz2p on water with aobasis
cfour/sp-rohf-ccsd single-point CCSD/qz2p on NH2