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 |
---|---|
Mk-MRCCSD frequencies. |
|
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. |
|
Extrapolated water energies |
|
UHF-CCSD/cc-pVDZ |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
ROHF-CCSD cc-pVDZ energy for the |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
ADIIS test case, from 10.1063/1.3304922 |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
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 |
|
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. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
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. |
|
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. |
|
SCF/sto-3g optimization with a hessian every step |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
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. |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
FSAPT with external charge on dimer |
|
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. |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
Mk-MRCCSD single point. |
|
usapt example with empty beta due to frozen core |
|
td-camb3lyp with DiskDF and method/basis specification |
|
DFT JK on-disk test |
|
Mk-MRCCSD single point. |
|
UHF gradient for a one-electron system (no beta electrons). |
|
Test SAD SCF guesses on noble gas atom |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
DFT Functional Test all values update for new BraggSlater radii |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
UHF Dipole Polarizability Test |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
DFT Functional Test |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
Convergence of many-body gradients of different BSSE schemes |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
Optimize H2O HF/cc-pVDZ |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Transition-state optimizations of HOOH to both torsional transition states. |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
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. |
|
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) |
|
Generation of NBO file |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
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. |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
many-body different levels of theory on each body of helium tetramer |
|
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. |
|
check all variety of options parsing |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
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 |
|
optimization with method defined via cbs |
|
CC3(UHF)/cc-pVDZ H2O |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
SCF STO-3G finite-difference tests |
|
ROHF 6-31G** energy of the |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
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. |
|
td-camb3lyp with DiskDF and method/basis specification |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
MBIS calculation on H2O |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
Lithium test for coverage |
|
TD-HF test variable access |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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DF-CCD 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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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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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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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
|
MBIS calculation on H2O |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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OLCCD cc-pVDZ energy 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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This checks that all energy methods can run with a minimal input and set symmetry. |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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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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UHF-CCSD(T)/cc-pVDZ |
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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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LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening! |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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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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Tests OMP2 gradient in the presence of a dipole field |
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6-31G** H2O Test CISD Energy Point |
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Gradient regularized asymptotic correction (GRAC) test. |
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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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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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Spin-restricted DC-06 counterpart of dct1. |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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Mk-MRPT2 single point. |
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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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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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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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Test FNO-QCISD(T) computation |
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OMP3 cc-pVDZ gradient for the NO radical |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the |
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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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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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DFT Functional Test |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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routing check on lccd, lccsd, cepa(0). |
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apply linear fragmentation algorithm to a water cluster |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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check SP basis Fortran exponent parsing |
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Test if the the guess read in the same basis converges. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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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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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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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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ROHF frontier orbitals of CH2(s) and CH2(t). |
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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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DFT custom functional test |
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Tests DF-MP2 gradient in the presence of a dipole field |
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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in |
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6-31G** H2O+ Test CISD Energy Point |
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Tests RHF CCSD(T)gradients |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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CASSCF/6-31G** energy point |
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td-wb97x singlet excitation energies of methylene (tda) |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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Single point energies of multiple excited states with EOM-CCSD |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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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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SCF level shift on a CUHF computation |
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cc-pvdz H2O Test ACPF Energy/Properties |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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Mk-MRCCSD(T) single point. |
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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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SAPT0 with S^inf exch-disp20 |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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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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Water-Argon complex with ECP present; check of UHF Hessian |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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6-31G H2O Test FCI Energy Point |
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Tests RHF/ROHF/UHF SCF gradients |
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Test method/basis with disk_df |
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Benzene Dimer DF-HF/cc-pVDZ |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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File retention, docc, socc, and bond distances specified explicitly. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Mk-MRCCSD(T) single point. |
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EOM-CCSD/6-31g excited state transition data for water cation |
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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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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Various gradients for a strained helium dimer and water molecule |
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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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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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Optimization followed by frequencies H2O HF/cc-pVDZ |
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CASSCF/6-31G** energy point |
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DFT Functional Smoke Test |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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Extrapolated water energies |
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CASSCF/6-31G** energy point |
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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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Omega optimization for LRC functional wB97 on water |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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DSD-PBEP86 S22 Ammonia test |
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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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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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A general test of the MintsHelper function |
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Analytic SVWN frequencies, compared to finite difference values |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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FSAPT with external charge on trimer |
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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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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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check nonphysical masses possible |
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cc-pvdz H2O Test CEPA(1) Energy |
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Sample UHF/6-31G** CH2 computation |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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Tests SCF gradient in the presence of a dipole field |
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ROHF-CCSD/cc-pVDZ |
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Various extrapolated optimization methods for the H2 molecule |
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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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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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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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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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Superficial test of PubChem interface |
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6-31G H2O Test for coverage |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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Extrapolated energies with delta correction |
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usapt example with empty beta |
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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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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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apply linear fragmentation algorithm to a water cluster |
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Various basis set extrapolation tests |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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ROHF and UHF-B-CCD(T)/cc-pVDZ |
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MP2.5 cc-pVDZ gradient for the NO radical |
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MBIS calculation on OH radical |
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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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MBIS calculation on NaCl |
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SCF level shift on an ROHF computation |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Electrostatic potential and electric field evaluated on a grid around water. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
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CC3(ROHF)/cc-pVDZ H2O |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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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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CASSCF/6-31G** energy point |
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Various gradients for a strained helium dimer and water molecule |
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Test LDA stability analysis against QChem. |
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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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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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RHF Density Matrix based-Integral Screening Test for water |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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Compute three IP and 2 EA’s for the PH3 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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Compute the dipole, quadrupole, and traceless quadrupoles for 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(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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CASSCF/6-31G** energy point |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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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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6-31G H2O Test FCI Energy Point |
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LCCD cc-pVDZ gradient for the NO radical |
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SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations. |
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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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Numpy interface testing |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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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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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Test FNO-DF-CCSD(T) energy |
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Mk-MRCCSD(T) single point. |
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MOM excitation from LUMO HOMO+3 |
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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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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Test FNO-DF-CCSD(T) energy |
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ROHF-EOM-CCSD/DZ analytic gradient lowest |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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6-31G** H2O+ Test CISD Energy Point |
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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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External potential calculation involving a TIP3P water and a QM water. Gradient on the external charges is compared to gradient on the QM atoms to validate the gradient on the charges. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour |
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SCF level shift on a UHF computation |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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RHF orbitals and density for water. |
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comparison of DF-MP2 and DLPNO-MP2 |
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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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RHF orbitals and density for water. |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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Example potential energy surface scan and CP-correction for Ne2 |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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MBIS calculation on ZnO |
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DF-MP2 frequency by difference of energies for H2O |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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EDIIS test case from 10.1063/1.1470195 |
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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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RKS Linear Exchange Algorithm test for benzene |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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Test individual integral objects for correctness. |
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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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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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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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6-31G H2O Test FCI Energy Point |
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The multiple guesses for DCT amplitudes for ODC-12. |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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6-31G** H2O Test CISD Energy Point |
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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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OLCCD cc-pVDZ gradient for the NO radical |
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SCF level shift on an RKS computation |
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MOM excitation from LUMO HOMO+4 |
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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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Example of state-averaged CASSCF for the C2 molecule |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Tests RHF CCSD(T)gradients |
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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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CC3/cc-pVDZ H2O |
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Test if the the guess read in the same basis converges. |
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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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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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MP2 with a PBE0 reference computation |
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OMP2 cc-pVDZ gradient for the NO radical |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the |
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Test computing values of basis functions (puream and non-puream) at points |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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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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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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6-31G H2O Test FCI Energy Point |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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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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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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Cholesky filter a complete basis |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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Compute three IP and 2 EA’s for the PH3 molecule |
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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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Tests analytic CC2 gradients |
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Test G2 method for H2O |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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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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ROHF-CCSD cc-pVDZ frozen-core energy for the |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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mtd/basis syntax examples |
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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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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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Single point energies of multiple excited states with EOM-CCSD |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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Test fnocc with linear dependencies |
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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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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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ROHF-CCSD(T) cc-pVDZ energy for the |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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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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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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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler. |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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EOM-CC3/cc-pVTZ on H2O |
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check distributed driver is correctly passing function kwargs |
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Similar to mints2, but using the BSE to specify the basis sets |
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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 scf castup with custom basis sets |
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OMP2 cc-pVDZ energy for the NO radical |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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CCSD Response for H2O2 |
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Scan fractional occupation of electrons updated values due to 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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6-31G** H2O+ Test CISD Energy Point |
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RHF Linear Exchange Algorithm test for water |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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DF-OMP2.5 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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Mk-MRCCSD(T) single point. |
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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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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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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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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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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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Compute the dipole polarizability for water with custom basis set. |
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All-electron MP2 6-31G** geometry optimization of water |
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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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td-uhf test on triplet states of methylene (rpa) |
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Fractional occupation with symmetry |
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run some BLAS benchmarks |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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check that methods can act on single atom |
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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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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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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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comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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RASCI/6-31G** H2O Energy Point |
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Second-order SCF convergnece: Benzene |
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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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CASSCF/6-31G** energy point |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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Extrapolated water energies - density-fitted version |
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Computation of VMFC-corrected HF dimer Hessian |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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sapt0 of charged system in ECP basis set |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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RKS Density Matrix based-Integral Screening Test for benzene |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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OMP2 cc-pVDZ energy for the NO molecule. |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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Tests the Psi4 SF-SAPT code |
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Extrapolated water energies - conventional integrals version |
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Check that basis sets can be input with explicit angular momentum format |
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Sample HF/cc-pVDZ H2O computation |
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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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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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DF-MP2 frequency by difference of energies for H2O |
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incremental Cholesky filtered SCF |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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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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LCCD cc-pVDZ gradient for the H2O molecule. |
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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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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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MP2 cc-pVDZ gradient for the NO radical |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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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-pVDZ energy for the H2O molecule |
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force occupations in scf |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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CCSD dipole with user-specified basis set |
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ROHF-EOM-CCSD/DZ analytic gradient lowest |
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MP3 cc-pVDZ gradient for the NO radical |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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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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test FCIDUMP functionality for rhf/uhf |
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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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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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ROHF-CCSD cc-pVDZ frozen-core energy for the |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |