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CPHF MO gradients from scfgrad/response.cc do not match finite difference values
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3
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76
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April 10, 2025
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C_right_ and C_left_ at jk calculation
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4
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80
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June 3, 2025
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Can a CC Computation Be Restarted?
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3
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121
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March 31, 2025
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TDDFT Calculation Crashes
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4
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100
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March 27, 2025
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Bug report psio
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2
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53
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March 26, 2025
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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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158
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March 25, 2025
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Spin-orbital correction
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5
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127
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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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103
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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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70
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March 13, 2025
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Fractional occupation with PsiAPI
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1
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50
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February 3, 2025
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IOH augmented base
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2
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52
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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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289
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January 22, 2025
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Excited states dipole moment
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2
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75
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January 21, 2025
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Lmax exceed, cc-pv8z
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3
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81
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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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63
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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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49
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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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86
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December 16, 2024
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Temperature options
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3
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96
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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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104
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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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66
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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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64
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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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67
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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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106
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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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80
|
November 9, 2024
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Spherical averaging of occupied orbitals on atoms
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5
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985
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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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1829
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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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90
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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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92
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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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114
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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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63
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October 28, 2024
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