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Normalization of density in Cubeprop
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4
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86
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October 4, 2024
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Suggestions for HPC installation?
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2
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155
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September 29, 2024
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Error in dihedral scan
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0
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33
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September 24, 2024
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Charge and multiplicity for non neutral fragments
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1
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55
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September 24, 2024
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Need Help Running Psi4 on Multiple Nodes with SLURM and OpenMPI
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2
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140
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September 19, 2024
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CP-corrected DBOC using Psi4/CFour
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0
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82
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September 8, 2024
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Optimization for intermidiate of NAS reaction
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3
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53
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September 7, 2024
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Print two electron integrals
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5
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2288
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September 5, 2024
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Psi4 mol matrix having same geometry coordinates for all atoms
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4
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48
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October 28, 2024
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SAPT for open shell fragments
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6
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114
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August 23, 2024
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How force PSI4 to automatically print out E_BSSE?
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2
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62
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August 23, 2024
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Some questions about PSi4 1.9
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0
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78
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August 18, 2024
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Electron Density Surfaces - Localized Orbitals
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0
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50
|
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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45
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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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48
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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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42
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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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57
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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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43
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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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427
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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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161
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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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150
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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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66
|
July 17, 2024
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Units for Nx3 grid in ESP calculation
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3
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41
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July 15, 2024
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IR intensities in HF
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2
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86
|
July 15, 2024
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Atoms are too close after installation
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3
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197
|
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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67
|
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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29
|
July 11, 2024
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NMR calculation in psi4
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4
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149
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July 11, 2024
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Energy calculation error
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10
|
148
|
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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193
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July 2, 2024
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