# CFOUR

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