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 |
|---|---|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
EDIIS test case from 10.1063/1.1470195 |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
Various basis set extrapolation tests |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
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. |
|
Tests the Psi4 SF-SAPT code |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
Test FNO-QCISD(T) computation |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
MOM excitation from LUMO HOMO+3 |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
CASSCF/6-31G** energy point |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
DF-MP2 frequency by difference of energies for H2O |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
FSAPT with external charge on dimer |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
check nonphysical masses possible |
|
This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008 |
|
Water-Argon complex with ECP present; check of UHF Hessian |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
SCF STO-3G finite-difference tests |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
Sample UHF/6-31G** CH2 computation |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
|
Extrapolated water energies - conventional integrals version |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
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 |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
CASSCF/6-31G** energy point |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
CCSD dipole with user-specified basis set |
|
SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise. |
|
SCF level shift on an RKS computation |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
Test FNO-DF-CCSD(T) energy |
|
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. |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
6-31G** H2O Test CISD Energy Point |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
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. |
|
Tests OMP2 gradient in the presence of a dipole field |
|
Example of state-averaged CASSCF for the C2 molecule |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
OMP2 cc-pVDZ energy for the NO radical |
|
CASSCF/6-31G** energy point |
|
Analytic UKS SVWN frequencies, compared to finite difference values |
|
Test method/basis with disk_df |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
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. |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
MBIS calculation on OH- (Expanded Arrays) |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
RHF orbitals and density for water. |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
RKS Linear Exchange Algorithm test for benzene |
|
Omega optimization for LRC functional wB97 on water |
|
Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
|
RHF Linear Exchange Algorithm test for water |
|
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. |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
sapt0 of charged system in ECP basis set |
|
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
A general test of the MintsHelper function |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
RHF orbitals and density for water. |
|
SCF level shift on a UHF computation |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
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. |
|
CASSCF/6-31G** energy point |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
MBIS calculation on NaCl |
|
6-31G** H2O Test CISD Energy Point |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
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. |
|
Convergence of many-body gradients of different BSSE schemes |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
Test G2 method for H2O |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
Test SAD SCF guesses on noble gas atom |
|
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. |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
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. |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
Computation of VMFC-corrected HF dimer Hessian |
|
DFT Functional Test |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
RHF Density Matrix based-Integral Screening Test for water |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
test FCIDUMP functionality for rhf/uhf |
|
6-31G H2O Test for coverage |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
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. |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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Gradient regularized asymptotic correction (GRAC) test. |
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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) |
|
check that methods can act on single atom |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
Extrapolated water energies |
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All-electron MP2 6-31G** geometry optimization of water |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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The multiple guesses for DCT amplitudes for ODC-12. |
|
6-31G H2O Test FCI Energy Point |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
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UHF Dipole Polarizability Test |
|
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. |
|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
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updated dldf reference to new BraggSlater radii 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) |
|
FSAPT with external charge on trimer |
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LCCD cc-pVDZ gradient for the H2O molecule. |
|
DFT custom functional test |
|
DFT Functional Test all values update for new BraggSlater radii |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
MBIS calculation on ZnO |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for HSG-18-dimer from the HSG database. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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Extrapolated water energies - density-fitted version |
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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
Tests RHF CCSD(T)gradients |
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LCCD cc-pVDZ gradient for the NO radical |
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6-31G** H2O+ Test CISD Energy Point |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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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. |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
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Test if the the guess read in the same basis converges. |
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DFT Functional Test |
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Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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Tests RHF CCSD(T)gradients |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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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. |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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6-31G H2O Test FCI Energy Point |
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H2 with tiny basis set, to test basis set parser’s handling of integers |
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UHF gradient for a one-electron system (no beta electrons). |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
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MBIS calculation on H2O |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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Various extrapolated optimization methods for the H2 molecule |
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mtd/basis syntax examples |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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Numpy interface testing |
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ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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check distributed driver is correctly passing function kwargs |
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MBIS calculation on H2O |
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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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Various gradients for a strained helium dimer and water molecule |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
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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. |
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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. |
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SAPT0 open-shell computation of H2O-HO2 interaction energy First with cc-pVDZ and density fitted integrals with UHF Then with 6-31g and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with UHF. |
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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. |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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optimization with method defined via cbs |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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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. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Test FNO-DF-CCSD(T) energy |
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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. |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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apply linear fragmentation algorithm to a water cluster |
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run some BLAS benchmarks |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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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. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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Tests RHF/ROHF/UHF SCF gradients |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
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cc-pvdz H2O Test CEPA(1) Energy |
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Sample HF/cc-pVDZ H2O computation |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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CASSCF/6-31G** energy point |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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MP2.5 cc-pVDZ gradient for the NO radical |
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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. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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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. |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Transition-state optimizations of HOOH to both torsional transition states. |
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SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Analytic SVWN frequencies, compared to finite difference values |
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Test if the the guess read in the same basis converges. |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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test scf castup with custom basis sets |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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CASSCF/6-31G** energy point |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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Extrapolated water energies |
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sapt example with orbital freezing with alkali metal and dMP2 |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Spin-restricted DC-06 counterpart of dct1. |
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EOM-CC3/cc-pVTZ on H2O |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
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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. |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening! |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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usapt example with empty beta due to frozen core |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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6-31G** H2O+ Test CISD Energy Point |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
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Single point energies of multiple excited states with EOM-CCSD |
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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. |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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DFT Functional Smoke Test |
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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. |
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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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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. |
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Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
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td-camb3lyp with DiskDF and method/basis specification |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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Test individual integral objects for correctness. |
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check SP basis Fortran exponent parsing |
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DFT JK on-disk test |
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incremental Cholesky filtered SCF |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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SCF level shift on an ROHF computation |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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Water-Argon complex with ECP present; check of RHF Hessian |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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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) |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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Example potential energy surface scan and CP-correction for Ne2 |
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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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TD-HF test variable access |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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Superficial test of PubChem interface |
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DSD-PBEP86 S22 Ammonia test |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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SCF DZ allene geometry optimzation, with Cartesian input |
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Optimize H2O HF/cc-pVDZ |
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usapt example with empty beta |
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MP2 with a PBE0 reference computation |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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File retention, docc, socc, and bond distances specified explicitly. |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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RASCI/6-31G** H2O Energy Point |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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Various gradients for a strained helium dimer and water molecule |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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check all variety of options parsing |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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MBIS calculation on OH radical |
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OMP2 cc-pVDZ energy for the NO molecule. |
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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 update ref_dft_2e/xc due to new BraggSlater radii |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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MP3 cc-pVDZ gradient for the NO radical |
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many-body different levels of theory on each body of helium tetramer |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
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6-31G H2O Test FCI Energy Point |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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SAPT0 with S^inf exch-disp20 |
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Check that basis sets can be input with explicit angular momentum format |
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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. |
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routing check on lccd, lccsd, cepa(0). |
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apply linear fragmentation algorithm to a water cluster |
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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. |
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RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
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Lithium test for coverage |
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RKS Density Matrix based-Integral Screening Test for benzene |
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Second-order SCF convergnece: Benzene |
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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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Extrapolated energies with delta correction |
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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. |
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MOM excitation from LUMO HOMO+4 |
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Test fnocc with linear dependencies |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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Tests DF-MP2 gradient in the presence of a dipole field |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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force occupations in scf |
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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. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Tests SCF gradient in the presence of a dipole field |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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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. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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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. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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DF-MP2 frequency by difference of energies for H2O |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
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6-31G H2O Test FCI Energy Point |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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Test LDA stability analysis against QChem. |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Test computing values of basis functions (puream and non-puream) at points |
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Test SCF dipole derivatives against old Psi3 reference values |
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CCSD Response for H2O2 |
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Tests analytic CC2 gradients |
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MP2 cc-pVDZ gradient for the NO radical |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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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 |
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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. |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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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. |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Cholesky filter a complete basis |
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td-wb97x singlet excitation energies of methylene (tda) |
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Compute three IP and 2 EA’s for the PH3 molecule |
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DCT 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. |
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td-camb3lyp with DiskDF and method/basis specification |
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Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Electrostatic potential and electric field evaluated on a grid around water. |
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SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
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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. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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td-uhf test on triplet states of methylene (rpa) |
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Compute the dipole polarizability for water with custom basis set. |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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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. |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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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. |
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ADIIS test case, from 10.1063/1.3304922 |
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6-31G** H2O+ Test CISD Energy Point |
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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. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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Similar to mints2, but using the BSE to specify the basis sets |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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Fractional occupation with symmetry |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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SCF level shift on a CUHF computation |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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SCF/sto-3g optimization with a hessian every step |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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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. |
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DCT 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. |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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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. |
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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. |
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Generation of NBO file |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
