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