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Extract force constants from python api?
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2
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141
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May 12, 2025
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How do you install `gdma`?
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1
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131
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May 7, 2025
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Installation + enable gdma
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2
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724
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October 16, 2018
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Does Psi4 work with python 3.13?
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2
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163
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April 29, 2025
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Why is Psi talking about "cc" when I asked for "cc-pVXZ"?
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1
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116
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April 23, 2025
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Old versions of python
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4
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160
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April 16, 2025
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Calculating properties from ESP on an isocontour of electronic density
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0
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63
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April 14, 2025
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CPHF MO gradients from scfgrad/response.cc do not match finite difference values
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2
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119
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April 10, 2025
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C_right_ and C_left_ at jk calculation
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3
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125
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April 4, 2025
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Can a CC Computation Be Restarted?
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3
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192
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March 31, 2025
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TDDFT Calculation Crashes
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4
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148
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March 27, 2025
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Bug report psio
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1
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91
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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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4
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259
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March 25, 2025
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Spin-orbital correction
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4
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201
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March 22, 2025
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CCSD calculation with energy('ccsd')
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5
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166
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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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104
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March 13, 2025
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Fractional occupation with PsiAPI
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1
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89
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February 3, 2025
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IOH augmented base
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2
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88
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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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448
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January 22, 2025
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Excited states dipole moment
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2
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134
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January 21, 2025
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Lmax exceed, cc-pv8z
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2
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145
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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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99
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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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62
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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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146
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December 16, 2024
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Temperature options
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2
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147
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December 9, 2024
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Confusion about PsiAPI and polarizability calculations
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0
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136
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December 5, 2024
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Number of Basis Functions is Mismatched/Inconsistent!
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2
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119
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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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1
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101
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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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99
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November 18, 2024
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My custom code isn't passing tests, help!
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4
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184
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November 18, 2024
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