Input File |
Description |
|---|---|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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optimization with method defined via cbs |
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DFT Functional Test all values update for new BraggSlater radii |
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DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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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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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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Compute three IP and 2 EA’s for the PH3 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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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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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC |
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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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Test FNO-DF-CCSD(T) energy |
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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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Single point energies of multiple excited states with EOM-CCSD |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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test scf castup with custom basis sets |
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SCF level shift on an ROHF computation |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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Electrostatic potential and electric field evaluated on a grid around water. |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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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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CASSCF/6-31G** energy point |
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Test method/basis with disk_df |
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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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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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Analytic SVWN frequencies, compared to finite difference values |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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Test LDA stability analysis against QChem. |
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6-31G** H2O+ Test CISD Energy Point |
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Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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SCF DZ allene geometry optimzation, with Cartesian input |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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6-31G** H2O+ Test CISD Energy Point |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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OMP2 cc-pVDZ energy for the NO radical |
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FSAPT with external charge on dimer |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Extrapolated energies with delta correction |
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SCF/sto-3g optimization with a hessian every step |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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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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DSD-PBEP86 S22 Ammonia test |
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Compute the dipole polarizability for water with custom basis set. |
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Gradient regularized asymptotic correction (GRAC) test. |
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UHF Dipole Polarizability Test |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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Test fnocc with linear dependencies |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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OLCCD cc-pVDZ freqs for C2H2 |
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Compute three IP and 2 EA’s for the PH3 molecule |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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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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force occupations in scf |
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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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Tests RHF CCSD(T)gradients |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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MBIS calculation on NaCl |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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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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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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ROHF frontier orbitals of CH2(s) and CH2(t). |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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Second-order SCF convergnece: Benzene |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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td-camb3lyp with DiskDF and method/basis specification |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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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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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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ADIIS test case, from 10.1063/1.3304922 |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Test SCF dipole derivatives against old Psi3 reference values |
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Spin-restricted DC-06 counterpart of dct1. |
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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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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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Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients. |
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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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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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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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UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
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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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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 FNO-DF-CCSD(T) energy |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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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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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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6-31G H2O Test FCI Energy Point |
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H2 with tiny basis set, to test basis set parser’s handling of integers |
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File retention, docc, socc, and bond distances specified explicitly. |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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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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CASSCF/6-31G** energy point |
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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 with ROHF initial guess orbitals for the NO radical |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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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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sapt0 of charged system in ECP basis set |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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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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Tests CAM gradients with and without XC pieces to narrow grid error |
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Tests OMP2 gradient in the presence of a dipole field |
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DFT Functional Test |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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6-31G H2O Test FCI Energy Point |
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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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The multiple guesses for DCT amplitudes for ODC-12. |
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mtd/basis syntax examples |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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check all variety of options parsing |
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DFT JK on-disk test |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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OMP2 cc-pVDZ energy for the NO molecule. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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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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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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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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OMP2 cc-pVDZ energy for the NO molecule. |
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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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RHF orbitals and density for water. |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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Computation of VMFC-corrected HF dimer Hessian |
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Generation of NBO file |
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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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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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Test computing values of basis functions (puream and non-puream) at points |
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TD-HF test variable access |
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SCF STO-3G finite-difference tests |
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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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Superficial test of PubChem interface |
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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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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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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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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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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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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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incremental Cholesky filtered SCF |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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OMP2 cc-pVDZ energy for the NO molecule. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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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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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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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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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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Numpy interface testing |
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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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RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
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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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CC2(RHF)/cc-pVDZ energy of H2O. |
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RKS Density Matrix based-Integral Screening Test for benzene |
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Example potential energy surface scan and CP-correction for Ne2 |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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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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Lithium test for coverage |
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Various gradients for a strained helium dimer and water molecule |
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SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates. |
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Tests RHF CCSD(T)gradients |
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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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SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type. |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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SCF level shift on a CUHF computation |
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CASSCF/6-31G** energy point |
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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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usapt example with empty beta due to frozen core |
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SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle. |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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Various extrapolated optimization methods for the H2 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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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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OMP2 cc-pVDZ gradient for the NO radical |
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Extrapolated water energies |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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check distributed driver is correctly passing function kwargs |
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cc-pvdz H2O Test ACPF Energy/Properties |
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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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Test G2 method for H2O |
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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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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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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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MBIS calculation on ZnO |
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Water-Argon complex with ECP present; check of energies and forces. |
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apply linear fragmentation algorithm to a water cluster |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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OMP3 cc-pVDZ gradient for the NO radical |
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CASSCF/6-31G** energy point |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
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6-31G** H2O Test CISD Energy Point |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
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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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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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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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OMP3 cc-pVDZ energy for the H2O molecule |
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OMP2.5 cc-pVDZ energy 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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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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6-31G** H2O Test CISD Energy Point |
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Example of state-averaged CASSCF for the C2 molecule |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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Sample HF/cc-pVDZ H2O computation |
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Fractional occupation with symmetry |
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SCF level shift on a UHF computation |
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DFT Functional Test |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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All-electron MP2 6-31G** geometry optimization of water |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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Tests DF-MP2 gradient in the presence of a dipole field |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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sapt example with orbital freezing with alkali metal and dMP2 |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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EOM-CCSD/6-31g excited state transition data for water cation |
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Test SAD SCF guesses on noble gas atom |
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DFT Functional Smoke Test |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
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DFT custom functional test |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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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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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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A general test of the MintsHelper function |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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6-31G H2O Test for coverage |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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LCCD cc-pVDZ gradient for the NO radical |
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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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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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routing check on lccd, lccsd, cepa(0). |
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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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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry 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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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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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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UHF gradient for a one-electron system (no beta electrons). |
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apply linear fragmentation algorithm to a water cluster |
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DF-OMP2.5 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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FSAPT with external charge on trimer |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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MBIS calculation on H2O |
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6-31G H2O Test FCI Energy Point |
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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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RASCI/6-31G** H2O Energy Point |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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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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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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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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Test if the the guess read in the same basis converges. |
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Single point energies of multiple excited states with EOM-CCSD |
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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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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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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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OMP2.5 cc-pVDZ gradient for the NO radical |
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Tests RHF/ROHF/UHF SCF gradients |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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test FCIDUMP functionality for rhf/uhf |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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Transition-state optimizations of HOOH to both torsional transition states. |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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Water-Argon complex with ECP present; check of UHF Hessian |
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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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MOM excitation from LUMO HOMO+4 |
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td-wb97x singlet excitation energies of methylene (tda) |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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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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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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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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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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6-31G H2O Test FCI Energy Point |
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Various basis set extrapolation tests |
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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 cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates. |
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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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CC2(UHF)/cc-pVDZ energy of H2O+. |
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DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Benzene Dimer DF-HF/cc-pVDZ |
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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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RKS Linear Exchange Algorithm test for benzene |
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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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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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Omega optimization for LRC functional wB97 on water |
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SCF level shift on an RKS computation |
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cc-pvdz H2O Test CEPA(1) Energy |
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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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MP2 with a PBE0 reference computation |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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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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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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Tests SCF gradient in the presence of a dipole field |
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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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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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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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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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Check that basis sets can be input with explicit angular momentum format |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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comparison of DF-MP2 and DLPNO-MP2 |
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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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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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check SP basis Fortran exponent parsing |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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Test individual integral objects for correctness. |
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BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
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td-uhf test on triplet states of methylene (rpa) |
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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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Cholesky filter a complete basis |
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MBIS calculation on OH radical |
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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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MBIS calculation on H2O |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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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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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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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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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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Similar to mints2, but using the BSE to specify the basis sets |
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usapt example with empty beta |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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Water-Argon complex with ECP present; check of RHF Hessian |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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td-camb3lyp with DiskDF and method/basis specification |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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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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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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CCSD Response for H2O2 |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Tests the Psi4 SF-SAPT code |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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UHF and ROHF Linear Exchange Algorithm test for benzyl 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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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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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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MP2 cc-pVDZ gradient for the NO radical |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Test if the the guess read in the same basis converges. |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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OLCCD cc-pVDZ gradient for the NO radical |
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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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Various gradients for a strained helium dimer and water molecule |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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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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many-body different levels of theory on each body of helium tetramer |
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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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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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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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Extrapolated water energies |
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6-31G** H2O+ Test CISD Energy Point |
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Tests analytic CC2 gradients |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008 |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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EDIIS test case from 10.1063/1.1470195 |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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SAPT0 with S^inf exch-disp20 |
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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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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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CASSCF/6-31G** energy point |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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CCSD dipole with user-specified basis set |
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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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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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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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run some BLAS benchmarks |
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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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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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SCF STO-3G 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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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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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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Extrapolated water energies - conventional integrals version |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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MBIS calculation on OH- (Expanded Arrays) |
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Test FNO-QCISD(T) computation |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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RHF orbitals and density for water. |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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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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check nonphysical masses possible |
|
RHF Density Matrix based-Integral Screening Test for water |
|
Extrapolated water energies - density-fitted version |
|
DF-MP2 frequency by difference of energies for H2O |
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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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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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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
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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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EOM-CC3/cc-pVTZ on H2O |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
MP3 cc-pVDZ gradient for the NO radical |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
DF-MP2 frequency by difference of energies for H2O |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
Sample UHF/6-31G** CH2 computation |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
check that methods can act on single atom |
|
MOM excitation from LUMO HOMO+3 |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
Optimize H2O HF/cc-pVDZ |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
