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How Does Psi4 Handle Basis Set Cartesian vs. Spherical GTOs in Quantum Chemistry Calculations
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5
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98
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March 25, 2025
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Spin-orbital correction
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5
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84
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March 22, 2025
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CCSD calculation with energy('ccsd')
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6
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65
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March 20, 2025
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Single point job stops over 65 atoms; no error message
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1
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42
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March 13, 2025
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Fractional occupation with PsiAPI
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1
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32
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February 3, 2025
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IOH augmented base
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2
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28
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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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199
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January 22, 2025
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Excited states dipole moment
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2
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45
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January 21, 2025
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Lmax exceed, cc-pv8z
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3
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66
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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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46
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January 9, 2025
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Could Someone Give me Advice on Developing a New PsiCode Plugin?
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0
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36
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December 26, 2024
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Using Field Programmable Gate Array Acceleration?
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2
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54
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December 16, 2024
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Temperature options
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3
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41
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February 7, 2025
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Confusion about PsiAPI and polarizability calculations
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0
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70
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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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45
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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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48
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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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58
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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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77
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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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57
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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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957
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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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1783
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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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59
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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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67
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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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83
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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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42
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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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46
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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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52
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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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38
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October 17, 2024
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Mixed RHF and ROHF
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3
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56
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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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