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