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Electron Density Surfaces - Localized Orbitals
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0
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36
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August 9, 2024
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Cannot calculate eri of (obs,cabs|cabs,cabs) using mints.ao_eri() in f12
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2
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38
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August 5, 2024
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Download issues July 30-31 2024
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1
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36
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August 1, 2024
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How to obtain State averaged CASSCF?
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0
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37
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July 31, 2024
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Increasing precision of normal modes reported in log file
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3
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40
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July 28, 2024
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Repeat energy() with changed core integrals
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6
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417
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July 19, 2024
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How do you troubleshoot "inconsistent or unspecified charge/multiplicity"?
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3
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68
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July 18, 2024
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Units for Nx3 grid in ESP calculation
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3
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29
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July 15, 2024
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IR intensities in HF
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2
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61
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July 15, 2024
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Strange MP2 and CCSD forces when point charges included
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1
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41
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July 12, 2024
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Validation error - probably due to symmetry misproperly labeled to molecule
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3
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20
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July 11, 2024
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NMR calculation in psi4
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4
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93
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July 11, 2024
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Energy calculation error
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10
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120
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July 8, 2024
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Could Someone Give me Advice on Optimizing Basis Set Selection for Calculating Reaction Energies?
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3
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122
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July 2, 2024
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Segmentation fault error on O2 dimer energy calculation
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10
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108
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June 26, 2024
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Correlation ZPE
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1
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65
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June 26, 2024
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The First Derivative of TDM for the cartersian coordinate
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7
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128
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June 24, 2024
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wB97X-3c energy is inconsistent with those with other methods
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3
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137
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June 23, 2024
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QCElemental Molecule Format Error
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2
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125
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June 17, 2024
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FISAPT0 Unable to find a basis set
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6
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171
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June 13, 2024
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Convergence error when using Arkane with Pis4
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4
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101
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June 10, 2024
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Use old Psi4 Version
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2
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125
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June 10, 2024
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Partition electron density and visualize cube file
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0
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88
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June 4, 2024
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When computing potential integrals
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4
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79
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June 4, 2024
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How to make geometry relaxation robuts?
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0
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69
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May 31, 2024
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Process Killed when running calculation on molecule with 148 atoms using wB97M-D3BJ/def2-TZVPPD
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4
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159
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May 31, 2024
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Module Not Found Error when Trying to Import psi4_losc
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5
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168
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May 29, 2024
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PWPB95-D3BJ2B - segmentation fault
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0
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124
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May 29, 2024
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Units for electric field in Psi4
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0
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146
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May 9, 2024
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Continuing after failed geometry optimization
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2
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1195
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May 3, 2024
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