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