![]() ![]() ![]() Four-virtual integrals are handled in the AO Basis, using integrals stored on disk. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.ĭC-06 calculation for the He dimer. 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.Īccesses basis sets, databases, plugins, and executables in non-install locationsĭF-CCDL cc-pVDZ energy for the H2O molecule. Test case for some of the PSI4 out-of-core codes. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. This test corresponds to the rohf-stab test from Psi3. ROHF stability analysis check for CN with cc-pVDZ. Phys 124 034108 (2006) paper defining the functional. 11, 2126-2136 (2015))ĮOM-CCSD/6-31g excited state transition data for water with two excited states per irrepĭFT Functional Test for Range-Seperated Hybrids and Ghost atomsĭouble-hybrid density functional B2PYLP. Multilevel computation of water trimer energy (geometry from J. RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets Monomer geometries are specified using Cartesian coordinates. 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. Finite different test of the gradient is performed to validate forces. 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.Įxternal potential calculation involving a TIP3P water and a QM water. MP2 cc-pVDZ gradient for the H2O molecule. Check energy with frozen core/virtual orbs. Uses TCSCF orbitals.ĬASSCF/6-31G** energy point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. The member variables of both wavefunctions should be identical in value The resulting wavefunction is written to a file, and then a new wavefunction is generated from that file. Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matricesĪ simple hf/cc-pvdz water calculation. SCF DZ finite difference frequencies by gradients for C4NH4 Various extrapolated optimization methods for the H2 moleculeīH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call Various gradients for a strained helium dimer and water molecule ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. Results are tabulated using the built in table functions by using the default options and by specifiying the format.ĭF-MP2 frequency by difference of energies for H2O 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)ĭensity fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. OCEPA cc-pVDZ gradient for the NO radical SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. ![]() SCF STO-3G finite-differences frequencies from gradients for H2O Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. UHF-CCSD/cc-pVDZ \(^B_1\) CH2 geometry optimization via analytic gradients Tests OMP2 gradient in the presence of a dipole field ![]() Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. Transition-state optimizations of HOOH to both torsional transition states.ĭF-OMP2.5 cc-pVDZ gradients for the H2O molecule.Ĭomputation of VMFC-corrected water trimer gradient (geometry from J. MP2.5 cc-pVDZ gradient for the NO radicalĮOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep ROHF frontier orbitals of CH2(s) and CH2(t). ![]()
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