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Number of Basis Functions is Mismatched/Inconsistent!
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3
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40
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November 19, 2024
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Why does nuclear_repulsion_energy depend on the external electric field?
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2
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37
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November 19, 2024
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Does Psi4 Support Complex SCF?
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1
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47
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November 18, 2024
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My custom code isn't passing tests, help!
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5
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73
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November 18, 2024
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How to compute the SCF unrelaxed energy?
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3
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51
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November 9, 2024
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Spherical averaging of occupied orbitals on atoms
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5
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941
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January 20, 2021
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MP2 polarizability using finite field
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5
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1767
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January 3, 2025
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What's wrong with my attempt to test Brillouin's Theorem?
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3
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52
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October 31, 2024
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What's wrong with my attempt to reproduce the dipole moment?
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2
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56
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October 31, 2024
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Why am I getting strange results for transition metals in Psi4 1.5?
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17
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70
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October 29, 2024
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Where is psi4_dev located?
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2
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36
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October 28, 2024
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Multi-threading two-electron integrals
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0
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39
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October 27, 2024
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First order hyperpolarizability with DFT
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0
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43
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October 19, 2024
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RuntimeError when setting custom Ca and Cb matrices in Wavefunction
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1
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36
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October 17, 2024
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Mixed RHF and ROHF
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3
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51
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October 15, 2024
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Psimrcc energy calculation not right for symmetry c1
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3
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44
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October 11, 2024
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What meanings do the value "Total E, Thermal(internal) energy at 298.15 [K]" have?
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3
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49
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December 5, 2024
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Normalization of density in Cubeprop
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4
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79
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October 4, 2024
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Error in dihedral scan
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0
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32
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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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52
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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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129
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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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79
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September 8, 2024
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Print two electron integrals
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5
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2285
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September 5, 2024
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How force PSI4 to automatically print out E_BSSE?
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2
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56
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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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73
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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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47
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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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44
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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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Increasing precision of normal modes reported in log file
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3
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41
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July 28, 2024
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