CFOUR

Input File

Description

cfour/sp-rohf-ccsdt

single-point CCSDT/qz2p on NH2

cfour/sp-uhf-ccsdt

single-point CCSDT/qz2p on NH2

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/kw-7

Translating psi4 options to cfour, part i

cfour/mints5-grad

geometry after three optimization cycles for a variety of input formats, references from psi4

cfour/sp-rhf-ccsd_t_-fc

single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core

cfour/kw-2

testing best practices options, part ii

cfour/sp-rhf-ccsd

single point CCSD/qz2p on water

cfour/sp-uhf-ccsd

single-point CCSD/qz2p on NH2

cfour/psi-rhf-mp3

MP3 energy components. Checks that computed identically between cfour and psi4

cfour/sp-rhf-ccsd_t_

single-point CCSD(T)/qz2p on water

cfour/sp-uhf-cc3

single-point CC3/qz2p on NH2

cfour/sp-uhf-ccsd_t_-ecc

single-point CCSD(T)/qz2p on NH2 with ecc

cfour/psi-uhf-mp3

UHF MP3 energy components. Checks that converted identically between cfour and psi4

cfour/sp-rhf-ccsd_t_-ao-ecc

single-point CCSD(T)/qc2p on water with ecc, aobasis

cfour/psi-rhf-scsmp2

MP2 energy components. Checks that computed identically between cfour and psi4

cfour/sp-rohf-ccsd

single-point CCSD/qz2p on NH2

cfour/kw-5

Basis set spherical/Cartesian with basis and cfour_spherical

cfour/sp-uhf-ccsd_t_

single-point CCSD(T)/qz2p

cfour/mp2-1

All-electron MP2 6-31G** geometry optimization of water

cfour/sp-rhf-ccsdt

single-point CCSDT/qz2p on water

cfour/sp-rohf-mp2-sc

single-point MP2/qz2p on NH2

cfour/kw-4

Basis set spherical/Cartesian with basis and puream

cfour/kw-6

Basis set spherical/Cartesian with cfour_basis and puream

cfour/sp-uhf-ccsd_t_-ao-ecc

single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

cfour/pywrap-cbs1

Various basis set extrapolation tests only in Cfour instead of Psi4

cfour/sp-rohf-mp4-sc

single-point MP4/qz2p on NH2

cfour/psi-rohf-scsmp2

ROHF MP2 energy components. Checks that computed identically between cfour and psi4

cfour/sp-uhf-ccsd_t_-ao

single-point CCSD(T)/qz2p on NH2 with aobasis

cfour/kw-3

Basis set spherical/Cartesian with cfour_basis and cfour_spherical

cfour/sp-rhf-ccsd-ao

single-point CCSD/qz2p on water with aobasis

cfour/sp-uhf-scf

single-point HF/qz2p on NH2

cfour/opt-rhf-mp2

optimization MP2/cc-pvtz on water

cfour/mints5

geometries from a variety of input formats. references from psi4, testing whether geometry strings read identically for psi4/cfour

cfour/psi-mp4

MP4 energy components. Checks that computed identically between cfour and psi4

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/psi-ghost-grad

MP2 optimization of dimers with one momomer ghosted. Gradients after three opt cycles are compared with those from psi4.

cfour/sp-uhf-mp2

single-point MP2/qz2p on NH2

cfour/sp-rohf-ccsd-ao

single-point CCSD/qz2p on NH2 with aobasis

cfour/sp-rohf-scf

single-point HF/qz2p on NH2

cfour/dfmp2-1

MP2/cc-PVDZ computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.

cfour/opt-rhf-ccsd_t_

optimization CCSD(T)/dzp on water

cfour/sp-rohf-ccsd_t_-ao

single-point CCSD(T)/qz2p on NH2 with aobasis

cfour/puream

Basis set spherical/Cartesian behavior in cfour

cfour/psi-a24-grad

geometry after three optimization cycles on A24 database, cfour matches psi4

cfour/sp-rohf-ccsd_t_-fc

single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core

cfour/sp-rohf-ccsd_t_-ao-ecc

single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

cfour/sp-rhf-ccsd_t_-ecc

single-point CCSD(T)/qz2p on water with ecc module

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/sp-rhf-mp2

single-point MP2/qz2p on water

cfour/opt-rhf-ccsd_t_-ecc

optimization CCSD(T)/dzp on water with ecc, aobasis

cfour/sp-rhf-cc3

single-point CC3/qz2p on water

cfour/sp-rhf-ccsd_t_-ao

single-point CCSD(T)/qz2p on water with aobasis

cfour/psi-uhf-scsmp2

UHF MP2 energy components. Checks that computed identically between cfour and psi4

cfour/kw-8

Translating psi4 options to cfour, part ii

cfour/kw-1

testing best practices options, part i

cfour/opt-rhf-scf

optimization HF/svp on water

cfour/sp-rhf-scf

single-point HF/qz2p on water

cfour/sp-rohf-ccsd_t_

single-point CCSD(T)/qz2p on NH2