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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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81
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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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65
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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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73
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July 31, 2024
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Building psi4 error v1.9.1
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1
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110
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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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71
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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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513
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July 19, 2024
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Which libint version is being used?
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15
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319
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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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274
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July 18, 2024
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EA-EOM and IP-EOM CCSD by CONTINUUM orbital trick
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0
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108
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July 17, 2024
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Units for Nx3 grid in ESP calculation
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3
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83
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July 15, 2024
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IR intensities in HF
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2
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122
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July 15, 2024
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Atoms are too close after installation
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3
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292
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September 10, 2024
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Strange MP2 and CCSD forces when point charges included
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1
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91
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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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79
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July 11, 2024
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NMR calculation in psi4
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4
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259
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July 11, 2024
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Energy calculation error
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10
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213
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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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424
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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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202
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June 26, 2024
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Correlation ZPE
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1
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99
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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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242
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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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240
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June 23, 2024
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Performance and Integration Scheme of Range-Separated Hybrids
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0
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135
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June 20, 2024
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Energy is Converged, but RMS Convergence Seems 'Stuck'
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16
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723
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June 20, 2024
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Convergence errors during dihedral scan
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5
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235
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June 20, 2024
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CBS optimization didn't converge and we got imaginary frequencies
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6
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267
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June 19, 2024
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QCElemental Molecule Format Error
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2
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225
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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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255
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June 13, 2024
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How does Psi4 build portable packages?
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2
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141
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June 11, 2024
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Convergence error when using Arkane with Pis4
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4
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136
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June 10, 2024
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Use old Psi4 Version
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2
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270
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June 10, 2024
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