
.. _`apdx:testSuitecfour`:

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