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Fractional occupation with PsiAPI
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1
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24
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February 3, 2025
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IOH augmented base
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2
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25
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January 27, 2025
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One electron Density Matrix diagonals don't sum to 1
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9
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112
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January 22, 2025
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Does Freeze Core also impact full La-group shells?
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0
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19
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January 21, 2025
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Excited states dipole moment
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2
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34
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January 21, 2025
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Gorling-Levy perturbation theory
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0
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18
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January 18, 2025
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Lmax exceed, cc-pv8z
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3
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63
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January 13, 2025
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DFT with a custom starting `Da` & `Db`
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1
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42
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January 9, 2025
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Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
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5
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861
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December 28, 2024
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Could Someone Give me Advice on Developing a New PsiCode Plugin?
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0
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30
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December 26, 2024
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PSA: Psi4 Installers Down
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0
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52
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December 24, 2024
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Unable to download installer for Psi4conda: Permission?
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3
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91
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December 24, 2024
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Using Field Programmable Gate Array Acceleration?
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2
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42
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December 16, 2024
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Simple CCSD calculation fails for a large molecule
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3
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74
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December 15, 2024
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Optimizing a P4 molecule causes error "local variable 'errors'..."
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1
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50
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December 12, 2024
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Temperature options
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3
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40
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February 7, 2025
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Unrecognized point group bits with a custom functional (CASE21)
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0
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24
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December 7, 2024
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Confusion about PsiAPI and polarizability calculations
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0
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50
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December 5, 2024
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Number of Basis Functions is Mismatched/Inconsistent!
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3
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38
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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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72
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November 18, 2024
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Dipole moment finite-field computation
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2
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47
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November 15, 2024
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Problem with dftd4 installation
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3
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108
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November 9, 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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51
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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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69
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October 29, 2024
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