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 |
|---|---|
run some BLAS benchmarks |
|
TD-HF test variable access |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
incremental Cholesky filtered SCF |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
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 |
|
Lithium test for coverage |
|
DF-CCSDL cc-pVDZ energy for the H2O molecule. |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
RHF Density Matrix based-Integral Screening Test for water |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
Extrapolated water energies |
|
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. |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
MP2 with a PBE0 reference computation |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Sample HF/cc-pVDZ H2O computation all derivatives |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
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. |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
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. |
|
usapt example with empty beta due to frozen core |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
6-31G** H2O+ Test CISD Energy Point |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
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. |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
sapt0 of charged system in ECP basis set |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
6-31G** H2O Test CISD Energy Point |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
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. |
|
MP2 cc-pVDZ gradient for the NO radical |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
Extrapolated water energies - density-fitted version |
|
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. |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
|
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. |
|
Omega optimization for LRC functional wB97 on water |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
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. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
The multiple guesses for DCT amplitudes for ODC-12. |
|
6-31G H2O Test FCI Energy Point |
|
DF-CCSD cc-pVDZ energy for the H2O molecule. |
|
Second-order SCF convergnece: Benzene |
|
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. |
|
DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
MBIS calculation on NaCl |
|
SCF level shift on a CUHF computation |
|
td-camb3lyp with DiskDF and method/basis specification |
|
Example of state-averaged CASSCF for the C2 molecule |
|
6-31G H2O Test for coverage |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
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 |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
check that methods can act on single atom |
|
Similar to mints2, but using the BSE to specify the basis sets |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
Tests SCF gradient in the presence of a dipole field |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
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. |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
MP3 cc-pVDZ gradient for the NO radical |
|
FSAPT with external charge on dimer |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
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 |
|
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. |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
6-31G H2O Test FCI Energy Point |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
routing check on lccd, lccsd, cepa(0). |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
LCCD cc-pVDZ gradient for the NO radical |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
Tests RHF CCSD(T)gradients |
|
RASCI/6-31G** H2O Energy Point |
|
Analytic SVWN frequencies, compared to finite difference values |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
MBIS calculation on H2O |
|
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. |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
Numpy interface testing |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
|
Generation of NBO file |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
Single point energies of multiple excited states with EOM-CCSD |
|
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. |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
Superficial test of PubChem interface |
|
checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof. |
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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
DF-MP2 frequency by difference of energies for H2O |
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check all variety of options parsing |
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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 |
|
usapt example with empty beta |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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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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CASSCF/6-31G** energy point |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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check SP basis Fortran exponent parsing |
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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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DFT JK on-disk test |
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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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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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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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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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MOM excitation from LUMO HOMO+4 |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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Various basis set extrapolation tests |
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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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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. |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
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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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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. |
|
Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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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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SCF STO-3G geometry optimzation, with Z-matrix input |
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Tests analytic CC2 gradients |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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many-body different levels of theory on each body of helium tetramer |
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apply linear fragmentation algorithm to a water cluster |
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td-camb3lyp with DiskDF and method/basis specification |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Sample HF/cc-pVDZ H2O computation |
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CCSD dipole with user-specified basis set |
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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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MP2 cc-pvDZ properties for Nitrogen oxide |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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apply linear fragmentation algorithm to a water cluster |
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Test individual integral objects for correctness. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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Various gradients for a strained helium dimer and water molecule |
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check nonphysical masses possible |
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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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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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OMP2 cc-pVDZ gradient for the H2O molecule. |
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mtd/basis syntax examples |
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Cholesky filter a complete basis |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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6-31G** H2O+ Test CISD Energy Point |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Compute three IP and 2 EA’s for the PH3 molecule |
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DFT Functional Test |
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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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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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Test if the the guess read in the same basis converges. |
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EOM-CC3/cc-pVTZ on H2O |
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Fractional occupation with symmetry |
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FSAPT with external charge on trimer |
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CCSD Response for H2O2 |
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6-31G H2O Test FCI Energy Point |
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DFT Functional Smoke Test |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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Test method/basis with disk_df |
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Computation of VMFC-corrected HF dimer Hessian |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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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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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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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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OMP3 cc-pVDZ energy for the H2O molecule |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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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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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
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Tests RHF/ROHF/UHF SCF gradients |
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6-31G** H2O Test CISD Energy Point |
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UHF Dipole Polarizability Test |
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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 dynamic polarizabilities of HOF molecule. |
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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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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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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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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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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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File retention, docc, socc, and bond distances specified explicitly. |
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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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cc-pvdz H2O Test CEPA(1) Energy |
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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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CASSCF/6-31G** energy point |
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RHF orbitals and density for water. |
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6-31G H2O Test FCI Energy Point |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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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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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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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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All-electron MP2 6-31G** geometry optimization of water |
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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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6-31G** H2O+ Test CISD Energy Point |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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CASSCF/6-31G** energy point |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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Various extrapolated optimization methods for the H2 molecule |
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RHF Linear Exchange Algorithm test for water |
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Convergence of many-body gradients of different BSSE schemes |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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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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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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Optimize H2O HF/cc-pVDZ |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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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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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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SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. |
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ADIIS test case, from 10.1063/1.3304922 |
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Various gradients for a strained helium dimer and water molecule |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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Sample UHF/6-31G** CH2 computation |
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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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DF-OMP3 cc-pVDZ gradients 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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SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global. |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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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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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Extrapolated water energies - conventional integrals version |
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RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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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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Spin-restricted DC-06 counterpart of dct1. |
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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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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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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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Test computing values of basis functions (puream and non-puream) at points |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.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 frequencies from energies for H2O |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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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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CASSCF/6-31G** energy point |
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EOM-CCSD/6-31g excited state transition data for water cation |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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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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Transition-state optimizations of HOOH to both torsional transition states. |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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DSD-PBEP86 S22 Ammonia test |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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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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SCF level shift on a UHF computation |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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OMP2 cc-pVDZ energy for the NO molecule. |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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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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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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Test if the the guess read in the same basis converges. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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Test FNO-DF-CCSD(T) energy |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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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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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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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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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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Single point energies of multiple excited states with EOM-CCSD |
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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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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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td-uhf test on triplet states of methylene (rpa) |
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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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Benzene Dimer DF-HF/cc-pVDZ |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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SCF level shift on an ROHF computation |
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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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Extrapolated water energies |
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Test fnocc with linear dependencies |
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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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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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DFT Functional Test all values update for new BraggSlater radii |
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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-CCSD 6-31G** all-electron optimization of the H2O molecule |
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SCF STO-3G finite-difference tests |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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DF-CCDL cc-pVDZ energy 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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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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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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MBIS calculation on OH- (Expanded Arrays) |
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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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RKS Density Matrix based-Integral Screening Test for benzene |
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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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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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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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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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H2 with tiny basis set, to test basis set parser’s handling of integers |
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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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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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integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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Test FNO-DF-CCSD(T) energy |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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MBIS calculation on H2O |
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Test G2 method for H2O |
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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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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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sapt example with orbital freezing with alkali metal and dMP2 |
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He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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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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Tests OMP2 gradient in the presence of a dipole field |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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Check that basis sets can be input with explicit angular momentum format |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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A general test of the MintsHelper function |
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SCF level shift on an RKS computation |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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Compute the dipole polarizability for water with custom basis set. |
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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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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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CASSCF/6-31G** energy point |
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CASSCF/6-31G** energy point |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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check distributed driver is correctly passing function kwargs |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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test FCIDUMP functionality for rhf/uhf |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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Water-Argon complex with ECP present; check of UHF Hessian |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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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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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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test scf castup with custom basis sets |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
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DFT Functional Test |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Test FNO-QCISD(T) computation |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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MBIS calculation on OH radical |
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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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Extrapolated energies with delta correction |
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RHF orbitals and density for water. |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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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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MP3 cc-pVDZ gradient for the H2O molecule. |
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MP2.5 cc-pVDZ gradient for the NO radical |
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td-wb97x singlet excitation energies of methylene (tda) |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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comparison of DF-MP2 and DLPNO-MP2 |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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force occupations in scf |
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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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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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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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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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OMP2 cc-pVDZ energy for the NO radical |
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Test LDA stability analysis against QChem. |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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Tests the Psi4 SF-SAPT code |
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MOM excitation from LUMO HOMO+3 |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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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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DFT custom functional test |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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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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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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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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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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Tests RHF CCSD(T)gradients |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Water-Argon complex with ECP present; check of RHF Hessian |
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SCF DZ allene geometry optimzation, with Cartesian input |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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OLCCD cc-pVDZ freqs for C2H2 |
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DF-MP2 frequency by difference of energies for H2O |
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Test SAD SCF guesses on noble gas atom |
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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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SCF/sto-3g optimization with a hessian every step |
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SAPT0 with S^inf exch-disp20 |
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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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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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MBIS calculation on ZnO |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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EDIIS test case from 10.1063/1.1470195 |
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Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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cc-pvdz H2O Test ACPF Energy/Properties |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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OLCCD cc-pVDZ gradient for the NO radical |
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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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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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optimization with method defined via cbs |
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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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UHF gradient for a one-electron system (no beta electrons). |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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RKS Linear Exchange Algorithm test for benzene |
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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 RASSCF Energy Point will default to only singles and doubles in the active space |
