# Test Suite and Sample Inputs¶

PSI4 is distributed with an extensive test suite, which can be found in psi4/tests. After building the source code, these can automatically be run by running ctest in the compilation directory. More info on ctest options can be found here. Sample input files can be found in the psi4/samples subdirectory of the top-level Psi directory. The samples and a brief description are provided below.

Sample inputs accessible through interfaced executables are bulleted below.

Sample inputs for PSI4 as distributed are below.

Input File Description
cc46 EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
opt11 Transition-state optimizations of HOOH to both torsional transition states.
cc40 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
cc25 Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
casscf-sp CASSCF/6-31G** energy point
cc13 UHF-CCSD/cc-pVDZ $$^{3}B_1$$ CH2 geometry optimization via analytic gradients
omp3-5 SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
dcft-grad4 Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set
dfscf-bz2 Benzene Dimer DF-HF/cc-pVDZ
isapt1 This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups)
dfmp2-2 Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format.
cc8a ROHF-CCSD(T) cc-pVDZ frozen-core energy for the $$^2\Sigma^+$$ state of the CN radical, with Cartesian input.
psimrcc-ccsd_t-4 Mk-MRCCSD(T) single point. $$^1A_1$$ O$_3 state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. mp2-grad1 MP2 cc-pVDZ gradient for the H2O molecule. omp3-grad2 OMP3 cc-pVDZ gradient for the NO radical fsapt1 This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. extern1 External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. cisd-h2o+-2 6-31G** H2O+ Test CISD Energy Point sapt1 SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates. cc52 CCSD Response for H2O2 decontract RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets cc55 EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep dft-b2plyp Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. stability2 ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. psimrcc-ccsd_t-1 Mk-MRCCSD(T) single point. $$^1A_1$$ CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. cc44 Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core. soscf2 Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices psithon2 Accesses basis sets, databases, plugins, and executables in non-install locations dft1-alt DFT Functional Test dfccdl1 DF-CCDL cc-pVDZ energy for the H2O molecule. sapt5 SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. dcft3 DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk. mp2-def2 Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP dcft-grad3 Restricted DF-DCFT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set cepa0-grad1 CEPA0 cc-pVDZ gradient for the H2O molecule. mp3-grad1 MP3 cc-pVDZ gradient for the H2O molecule. nbody-he-cluster MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here cc13d Tests analytic CC2 gradients scf5 Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. omp2-3 OMP2 cc-pVDZ energy for the NO radical scf2 RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. cc36 CC2(RHF)/cc-pVDZ energy of H2O. mints3 Test individual integral objects for correctness. options1 check all variety of options parsing cc5a RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion omp2-1 OMP2 cc-pVDZ energy for the H2O molecule. cc19 CCSD/cc-pVDZ dipole polarizability at two frequencies ocepa-grad1 OCEPA cc-pVDZ gradient for the H2O molecule. dfccsdat1 DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. dcft4 DCFT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms. mp2-module OMP2 cc-pVDZ energy for the H2O molecule. cc28 CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 fnocc1 Test QCISD(T) for H2O/cc-pvdz Energy dfccd1 DF-CCD cc-pVDZ energy for the H2O molecule. opt2-fd SCF DZ allene geometry optimzation, with Cartesian input dfomp2-2 OMP2 cc-pVDZ energy for the NO molecule. dcft6 DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested. omp3-grad1 OMP3 cc-pVDZ gradient for the H2O molecule. pywrap-freq-g-sowreap Finite difference of gradients frequency, run in sow/reap mode. cc48 reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper dfccd-grad1 DF-CCSD cc-pVDZ gradients for the H2O molecule. mints9 A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms. cc31 CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane cisd-sp-2 6-31G** H2O Test CISD Energy Point opt1 SCF STO-3G geometry optimzation, with Z-matrix input adc1 ADC/6-31G** on H2O mp2-grad2 MP2 cc-pVDZ gradient for the NO radical dfccsd-grad1 DF-CCSD cc-pVDZ gradients for the H2O molecule. dft3 DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals. cc8 UHF-CCSD(T) cc-pVDZ frozen-core energy for the $$^2\Sigma^+$$ state of the CN radical, with Z-matrix input. mp3-grad2 MP3 cc-pVDZ gradient for the NO radical scf6 Tests RHF/ROHF/UHF SCF gradients cc4 RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler. pywrap-opt-sowreap Finite difference optimization, run in sow/reap mode. cc47 EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep dcft-grad2 RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. fsapt2 A very quick correctness test of F-SAPT (see fsapt1 for a real example) cepa3 cc-pvdz H2O Test coupled-pair CISD against DETCI CISD cc32 CC3/cc-pVDZ H2O $$R_e$$ geom from Olsen et al., JCP 104, 8007 (1996) scf-hess1 RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. ocepa-freq1 OCEPA cc-pVDZ freqs for C2H2 dfccsdt1 DF-CCSD(T) cc-pVDZ energy for the H2O molecule. pywrap-db2 Database calculation, run in sow/reap mode. sad1 Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. dft-psivar HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly ocepa2 OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical dcft5 DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient. opt-irc-1 Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. dcft2 DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. fci-tdm-2 BH-H2+ FCI/cc-pVDZ Transition Dipole Moment dfcasscf-fzc-sp CASSCF/6-31G** energy point cepa2 cc-pvdz H2O Test ACPF Energy/Properties cc24 Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD castup1 Test of SAD/Cast-up (mainly not dying due to file weirdness) dfomp3-grad1 DF-OMP3 cc-pVDZ gradients for the H2O molecule. pywrap-alias Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working fci-dipole 6-31G H2O Test FCI Energy Point cc2 6-31G** H2O CCSD optimization by energies, with Z-Matrix input dft1 DFT Functional Test cc11 Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm pywrap-cbs1 Various basis set extrapolation tests dft-grad DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN x2c3 Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour cubeprop-esp RHF orbitals and density for water. cc49 EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root opt-multi-dimer-c1 Multi-fragment opt of C2h methane dimer with user-combined reference points. pywrap-checkrun-uhf This checks that all energy methods can run with a minimal input and set symmetry. cc13c Tests RHF CCSD(T)gradients mom Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. zaptn-nh2 ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 omp2-grad1 OMP2 cc-pVDZ gradient for the H2O molecule. pywrap-checkrun-convcrit Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy. dfrasscf-sp 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space ao-casscf-sp CASSCF/6-31G** energy point tu2-ch2-energy Sample UHF/6-31G** CH2 computation opt13 B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure dft-b3lyp Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs dfomp2-grad1 DF-OMP2 cc-pVDZ gradients for the H2O molecule. psimrcc-fd-freq1 Mk-MRCCSD single point. $$^3 \Sigma ^-$$ O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. cbs-xtpl-energy Extrapolated water energies soscf1 Second-order SCF convergnece: Benzene mints6 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set isapt2 This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details casscf-sa-sp Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) cbs-xtpl-wrapper RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule dfccsd1 DF-CCSD cc-pVDZ energy for the H2O molecule. cc13b Tests RHF CCSD(T)gradients x2c1 Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour scf-property UFH and B3LYP cc-pVQZ properties for the CH2 molecule. dfomp2p5-2 DF-OMP2.5 cc-pVDZ energy for the H2O+ cation opt14 6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. dcft-grad1 DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set pywrap-checkrun-rhf This checks that all energy methods can run with a minimal input and set symmetry. opt5 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. cc53 Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). dfomp3-1 DF-OMP3 cc-pVDZ energy for the H2O molecule. psithon1 Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory tu5-sapt Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database cc39 RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. cc18 RHF-CCSD-LR/cc-pVDZ static polarizability of HOF dfomp2-1 OMP2 cc-pVDZ energy for the H2O molecule. cc35 CC3(ROHF)/cc-pVDZ H2O $$R_e$$ geom from Olsen et al., JCP 104, 8007 (1996) fd-freq-energy-large SCF DZ finite difference frequencies by energies for C4NH4 dfomp2-grad2 OMP2 cc-pVDZ energy for the NO molecule. cc1 RHF-CCSD 6-31G** all-electron optimization of the H2O molecule psimrcc-sp1 Mk-MRCCSD single point. $$^3 \Sigma ^-$$ O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. castup2 SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global. cc10 ROHF-CCSD cc-pVDZ energy for the $$^2\Sigma^+$$ state of the CN radical opt-freeze-coords SCF/cc-pVDZ optimization example with frozen cartesian cc27 Single point gradient of 1-1B2 state of H2O with EOM-CCSD mpn-bh MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000) cbs-delta-energy Extrapolated energies with delta correction omp2-5 SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. scf-freq1 Analytic vs. finite difference DF-SCF frequency test for water. cc22 ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in $$^{3}B_1$$ CH2. cc14 ROHF-CCSD/cc-pVDZ $$^{3}B_1$$ CH2 geometry optimization via analytic gradients mp2-1 All-electron MP2 6-31G** geometry optimization of water cepa1 cc-pvdz H2O Test CEPA(1) Energy casscf-fzc-sp CASSCF/6-31G** energy point extern2 External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. opt9 Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. cc9a ROHF-CCSD(T) cc-pVDZ energy for the $$^2\Sigma^+$$ state of the CN radical, with Z-matrix input. mints1 Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4. dfmp2-grad5 Tests DF-MP2 gradient in the presence of a dipole field pywrap-db3 Test that Python Molecule class processes geometry like psi4 Molecule class. cc16 ROHF and UHF-B-CCD(T)/cc-pVDZ $$^{3}B_1$$ CH2 single-point energy (fzc, MO-basis $$\langle ab|cd \rangle$$ ) fci-h2o 6-31G H2O Test FCI Energy Point ocepa1 OCEPA cc-pVDZ energy for the H2O molecule. opt-multi-dimer-c2h Multi-fragment opt of C2h methane dimer with user-combined reference points. fd-freq-energy SCF STO-3G finite-difference frequencies from energies cc30 CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane numpy-array-interface Numpy interface testing ghosts Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction. sapt3 SAPT2+3(CCD) aug-cc-pVDZ computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. mints4 A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative. tu4-h2o-freq Optimization followed by frequencies H2O HF/cc-pVDZ mp2p5-grad1 MP2.5 cc-pVDZ gradient for the H2O molecule. dfmp2-grad3 DF-MP2 cc-pVDZ gradients for the H2O molecule. dfomp2p5-1 DF-OMP2.5 cc-pVDZ energy for the H2O molecule. omp3-3 OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical dfomp3-2 DF-OMP3 cc-pVDZ energy for the H2O+ cation pubchem1 Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory. opt2 SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle. dfomp2-3 OMP2 cc-pVDZ energy for the H2O molecule. omp3-2 OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical ocepa3 OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical cisd-h2o+-1 6-31G** H2O+ Test CISD Energy Point mcscf1 ROHF 6-31G** energy of the $$^{3}B_1$$ state of CH2, with Z-matrix input. The occupations are specified explicitly. dfomp2p5-grad2 DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. props3 DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates scf11-freq-from-energies Test frequencies by finite differences of energies for planar C4NH4 TS stability1 UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry cc29 CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 ci-property CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) cc37 CC2(UHF)/cc-pVDZ energy of H2O+. sapt8 SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF. cc42 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) opt-irc-2 Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. cc3 cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients dft-freq Frequencies for H2O B3LYP/6-31G* at optimized geometry cc23 ROHF-EOM-CCSD/DZ analytic gradient lowest $$^{2}B_1$$ state of H2O+ (A1 excitation) fnocc3 Test FNO-QCISD(T) computation scf3 File retention, docc, socc, and bond distances specified explicitly. adc2 ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other dfcasscf-sp CASSCF/6-31G** energy point opt10 6-31G MP2 transition-state optimization with initial, computed Hessian. scf1 RHF cc-pVQZ energy for the BH molecule, with Cartesian input. pubchem2 Superficial test of PubChem interface omp2p5-1 OMP2 cc-pVDZ energy for the H2O molecule. ao-dfcasscf-sp CASSCF/6-31G** energy point omp2-grad2 OMP2 cc-pVDZ gradient for the NO radical dcft7 DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. scf-guess-read1 Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess cc43 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) cc41 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) molden2 Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. dfcasscf-sa-sp Example of state-averaged CASSCF for the C2 molecule dfomp3-grad2 DF-OMP3 cc-pVDZ gradients for the H2O+ cation. dfmp2-grad2 DF-MP2 cc-pVDZ gradient for the NO molecule. cc38 RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. frac Carbon/UHF Fractionally-Occupied SCF Test Case cc34 RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. sapt2 SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients. rasscf-sp 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space omp2p5-grad1 OMP2.5 cc-pVDZ gradient for the H2O molecule. cisd-sp 6-31G** H2O Test CISD Energy Point opt-multi-frozen-dimer-c2h Frozen-fragment opt of C2h methane dimer with user-combined reference points. dfmp2-4 conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 cc54 CCSD dipole with user-specified basis set 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. dfmp2-1 Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates. cc6 Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm dft-dldf Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010) dfccsdl1 DF-CCSDL cc-pVDZ energy for the H2O molecule. fci-h2o-2 6-31G H2O Test FCI Energy Point cdomp2-2 OMP2 cc-pVDZ energy for the NO molecule. cepa-module routing check on lccd, lccsd, cepa(0). 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. cc17 Single point energies of multiple excited states with EOM-CCSD castup3 SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local. 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 specified 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. cc15 RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis $$\langle ab|cd \rangle$$) fnocc2 Test G2 method for H2O opt4 SCF cc-pVTZ geometry optimzation, with Z-matrix input dfmp2-grad1 DF-MP2 cc-pVDZ gradients for the H2O molecule. props4 Electrostatic potential and electric field evaluated on a grid around water. psimrcc-ccsd_t-2 Mk-MRCCSD(T) single point. $$^1A_1$$ CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. cbs-xtpl-freq Various gradients for a strained helium dimer and water molecule cisd-h2o-clpse 6-31G** H2O Test CISD Energy Point with subspace collapse rasci-h2o RASCI/6-31G** H2O Energy Point opt8 Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. opt6 Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. dfmp2-3 DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry cdomp2-1 OMP2 cc-pVDZ energy for the H2O molecule. fsapt-diff1 This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. freq-isotope Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. cc13a UHF-CCSD(T)/cc-pVDZ $$^{3}B_1$$ CH2 geometry optimization via analytic gradients cc8c ROHF-CCSD cc-pVDZ frozen-core energy for the $$^2\Sigma^+$$ state of the CN radical, with Cartesian input. props1 RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. cc45 RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. fnocc4 Test FNO-DF-CCSD(T) energy tu3-h2o-opt Optimize H2O HF/cc-pVDZ cc9 UHF-CCSD(T) cc-pVDZ frozen-core energy for the $$^2\Sigma^+$$ state of the CN radical, with Z-matrix input. mcscf3 RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. mints2 A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets. dcft8 DCFT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. cc12 Single point energies of multiple excited states with EOM-CCSD dft2 DFT Functional Test cc8b ROHF-CCSD cc-pVDZ frozen-core energy for the $$^2\Sigma^+$$ state of the CN radical, with Cartesian input. pywrap-molecule Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically opt1-fd SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences x2c2 Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour cbs-xtpl-func optimization with method defined via cbs cubeprop RHF orbitals and density for water. omp3-1 OMP3 cc-pVDZ energy for the H2O molecule fd-gradient SCF STO-3G finite-difference tests mints5 Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. sapt6 checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof. cc4a RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly matrix1 An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library. mp2-property MP2 cc-pvDZ properties for Nitrogen oxide pywrap-checkrun-rohf This checks that all energy methods can run with a minimal input and set symmetry. omp2p5-2 OMP2 cc-pVDZ energy for the H2O molecule. dcft1 DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. opt7 Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. sapt4 SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations. cc26 Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD scf-guess-read2 Test if the the guess read in the same basis converges. dft-pbe0-2 Internal match to psi4, test to match to literature values in litref.in/litref.out gibbs Test Gibbs free energies at 298 K of N2, H2O, and CH4. props2 DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer. cc50 EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root tu1-h2o-energy Sample HF/cc-pVDZ H2O computation opt3 SCF cc-pVDZ geometry optimzation, with Z-matrix input psimrcc-pt2 Mk-MRPT2 single point. $$^1A_1$$ F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. scf-bz2 Benzene Dimer Out-of-Core HF/cc-pVDZ cisd-opt-fd H2O CISD/6-31G** Optimize Geometry by Energies rasci-ne Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double. dcft9 UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis. scf-occ force occupations in scf scf7 Tests SCF gradient in the presence of a dipole field omp2-4 SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. pywrap-all Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients. rasci-c2-active 6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC cc21 ROHF-EOM-CCSD/DZ analytic gradient lowest $$^{2}A_1$$ excited state of H2O+ (B1 excitation) omp3-4 SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. dfomp2-4 OMP2 cc-pVDZ energy for the NO molecule. mcscf2 TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. omp2-2 OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical cc33 CC3(UHF)/cc-pVDZ H2O $$R_e$$ geom from Olsen et al., JCP 104, 8007 (1996) pywrap-freq-e-sowreap Finite difference of energies frequency, run in sow/reap mode. cc51 EOM-CC3/cc-pVTZ on H2O opt12 SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure molden1 Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. psimrcc-ccsd_t-3 Mk-MRCCSD(T) single point. $$^1A_1$$ CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. cc5 RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion mints8 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set psimrcc-fd-freq2 Mk-MRCCSD frequencies. $$^1A_1$$ O$_3 state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.