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 |
|---|---|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
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. |
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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
Tests RHF CCSD(T)gradients |
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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. |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
run some BLAS benchmarks |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
6-31G** H2O Test CISD Energy Point |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Omega optimization for LRC functional wB97 on water |
|
SCF level shift on a UHF computation |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
DFT Functional Test all values update for new BraggSlater radii |
|
Extrapolated energies with delta correction |
|
SCF level shift on an ROHF computation |
|
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 |
|
Convergence of many-body gradients of different BSSE schemes |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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Various gradients for a strained helium dimer and water molecule |
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Tests analytic CC2 gradients |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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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. |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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usapt example with empty beta due to frozen core |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
All-electron MP2 6-31G** geometry optimization of water |
|
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. |
|
Lithium test for coverage |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
td-uhf test on triplet states of methylene (rpa) |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
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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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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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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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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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 |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
|
test scf castup with custom basis sets |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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External potential calculation with one Ghost atom and one point charge at the same position. |
|
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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This checks that all energy methods can run with a minimal input and set symmetry. |
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6-31G H2O Test FCI Energy Point |
|
DFT custom functional test |
|
Test if the the guess read in the same basis converges. |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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Test if the the guess read in the same basis converges. |
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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Example of state-averaged CASSCF for the C2 molecule |
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MBIS calculation on NaCl |
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Spin-restricted DC-06 counterpart of dct1. |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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Superficial test of PubChem interface |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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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. |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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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. |
|
SCF level shift on an RKS computation |
|
SCF level shift on a CUHF computation |
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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. |
|
td-camb3lyp with DiskDF and method/basis specification |
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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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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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OMP2.5 cc-pVDZ gradient for the NO radical |
|
A general test of the MintsHelper function |
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check all variety of options parsing |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
CASSCF/6-31G** energy point |
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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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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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MP2 with a PBE0 reference computation |
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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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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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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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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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Computation of VMFC-corrected HF dimer Hessian |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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check SP basis Fortran exponent parsing |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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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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Tests RHF CCSD(T)gradients |
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RHF Density Matrix based-Integral Screening Test for water |
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usapt example with empty beta |
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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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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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optimization with method defined via cbs |
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Extrapolated water energies |
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6-31G H2O Test FCI Energy Point |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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check nonphysical masses possible |
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Transition-state optimizations of HOOH to both torsional transition states. |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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OMP2 cc-pVDZ energy for the NO molecule. |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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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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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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sapt0 of charged system in ECP basis set |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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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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6-31G** H2O+ Test CISD Energy Point |
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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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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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DFT Functional Test |
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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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RHF orbitals and density for water. |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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OLCCD cc-pVDZ freqs for C2H2 |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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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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H2 with tiny basis set, to test basis set parser’s handling of integers |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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File retention, docc, socc, and bond distances specified explicitly. |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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MP3 cc-pVDZ gradient for the NO radical |
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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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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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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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Similar to mints2, but using the BSE to specify the basis sets |
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Test LDA stability analysis against QChem. |
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test FCIDUMP functionality for rhf/uhf |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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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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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Example potential energy surface scan and CP-correction for Ne2 |
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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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DFT JK on-disk 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. |
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OLCCD cc-pVDZ gradient for the NO radical |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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ADIIS test case, from 10.1063/1.3304922 |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Test computing values of basis functions (puream and non-puream) at points |
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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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Analytic vs. finite difference DF-SCF frequency test for water. |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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CASSCF/6-31G** energy point |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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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CCSD Response for H2O2 |
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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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6-31G H2O Test FCI Energy Point |
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Extrapolated water energies - density-fitted version |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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incremental Cholesky filtered SCF |
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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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Generation of NBO file |
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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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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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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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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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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. |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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LCCD cc-pVDZ gradient for the NO radical |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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mtd/basis syntax examples |
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td-wb97x singlet excitation energies of methylene (tda) |
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RASCI/6-31G** H2O Energy Point |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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Water-Argon complex with ECP present; check of UHF Hessian |
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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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MBIS calculation on OH radical |
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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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EOM-CC3/cc-pVTZ on H2O |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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Test FNO-DF-CCSD(T) energy |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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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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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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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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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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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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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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Test individual integral objects for correctness. |
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SCF DZ allene geometry optimzation, with Cartesian input |
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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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DFT Functional Smoke Test |
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Gradient regularized asymptotic correction (GRAC) test. |
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UHF gradient for a one-electron system (no beta electrons). |
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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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SCF DZ finite difference frequencies by energies for C4NH4 |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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MP2 cc-pVDZ gradient for the NO radical |
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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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MP3 cc-pVDZ gradient for the H2O molecule. |
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MBIS calculation on OH- (Expanded Arrays) |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
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Various extrapolated optimization methods for the H2 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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OMP3 cc-pVDZ gradient for the H2O molecule. |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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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OMP2 cc-pVDZ gradient for the NO radical |
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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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MOM excitation from LUMO HOMO+4 |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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RHF Linear Exchange Algorithm test for water |
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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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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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Compute three IP and 2 EA’s for the PH3 molecule |
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MBIS calculation on ZnO |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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RKS Density Matrix based-Integral Screening Test for benzene |
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Test SCF dipole derivatives against old Psi3 reference values |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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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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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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Analytic UKS SVWN frequencies, compared to finite difference values |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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RHF orbitals and density for water. |
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FSAPT with external charge on trimer |
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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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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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6-31G** H2O+ Test CISD Energy Point |
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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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OMP2 cc-pVDZ energy for the NO radical |
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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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6-31G H2O Test FCI Energy Point |
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Cholesky decomposed OO-REMP/cc-pVDZ energy 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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check distributed driver is correctly passing function kwargs |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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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) |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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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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Various gradients for a strained helium dimer and water 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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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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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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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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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. |
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Tests the Psi4 SF-SAPT code |
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Second-order SCF convergnece: Benzene |
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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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Test method/basis with disk_df |
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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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Test fnocc with linear dependencies |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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sapt example with orbital freezing with alkali metal and dMP2 |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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Cholesky filter a complete basis |
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Compute the dipole polarizability for water with custom basis set. |
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apply linear fragmentation algorithm to a water cluster |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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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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SCF STO-3G finite-differences frequencies from gradients for H2O |
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Test FNO-QCISD(T) computation |
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many-body different levels of theory on each body of helium tetramer |
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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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ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
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CCSD dipole with user-specified basis set |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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Numpy interface testing |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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TD-HF test variable access |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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EDIIS test case from 10.1063/1.1470195 |
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The multiple guesses for DCT amplitudes for ODC-12. |
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Extrapolated water energies |
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CASSCF/6-31G** energy point |
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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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Test QCISD(T) for H2O/cc-pvdz Energy |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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cc-pvdz H2O Test CEPA(1) Energy |
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Test FNO-DF-CCSD(T) energy |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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MOM excitation from LUMO HOMO+3 |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Tests SCF gradient in the presence of a dipole field |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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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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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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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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td-camb3lyp with DiskDF and method/basis specification |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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Electrostatic potential and electric field evaluated on a grid around water. |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Tests DF-MP2 gradient in the presence of a dipole field |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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Benzene Dimer DF-HF/cc-pVDZ |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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MBIS calculation on H2O |
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MBIS calculation on H2O |
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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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Various basis set extrapolation tests |
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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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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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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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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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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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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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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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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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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. |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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SCF STO-3G finite-difference tests |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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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OMP2 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 automatic counterpoise correction. Monomers are specified using Cartesian coordinates. |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Extrapolated water energies - conventional integrals version |
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Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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check that methods can act on single atom |
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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 gradient for the NH molecule. |
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Check that basis sets can be input with explicit angular momentum format |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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force occupations in scf |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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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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6-31G** H2O Test CISD Energy Point |
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apply linear fragmentation algorithm to a water cluster |
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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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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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routing check on lccd, lccsd, cepa(0). |
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cc-pvdz H2O Test ACPF Energy/Properties |
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6-31G H2O Test for coverage |
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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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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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MP2.5 cc-pVDZ gradient for the NO radical |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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6-31G** H2O+ Test CISD Energy Point |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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Water-Argon complex with ECP present; check of energies and forces. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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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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Tests RHF/ROHF/UHF SCF gradients |
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External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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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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6-31G** H2O Test CISD Energy Point with subspace collapse |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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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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OMP3 cc-pVDZ energy for the H2O molecule |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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SCF/sto-3g optimization with a hessian every step |
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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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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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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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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Test SAD SCF guesses on noble gas atom |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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CASSCF/6-31G** energy point |
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UHF Dipole Polarizability Test |
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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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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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Sample HF/cc-pVDZ H2O computation |
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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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DF-MP2 frequency by difference of energies for H2O |
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FSAPT with external charge on dimer |
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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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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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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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Fractional occupation with symmetry |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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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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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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DF-MP2 frequency by difference of energies for H2O |
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CASSCF/6-31G** energy point |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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SAPT0 with S^inf exch-disp20 |
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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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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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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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DSD-PBEP86 S22 Ammonia test |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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CASSCF/6-31G** energy point |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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Tests OMP2 gradient in the presence of a dipole field |
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Optimize H2O HF/cc-pVDZ |
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Test G2 method for H2O |
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RKS Linear Exchange Algorithm test for benzene |
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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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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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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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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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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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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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Water-Argon complex with ECP present; check of RHF Hessian |
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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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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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DFT Functional Test |
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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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Sample UHF/6-31G** CH2 computation |
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Analytic SVWN frequencies, compared to finite difference values |
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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 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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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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OMP3 cc-pVDZ gradient for the NO radical |
