|
Def2-universal-jkfit and def2-tzvpp-ri bases?
|
|
0
|
85
|
March 1, 2025
|
|
Statically-linking Psi4
|
|
3
|
97
|
February 18, 2025
|
|
Investigating a chalcogen interaction with i-sapt
|
|
0
|
74
|
February 15, 2025
|
|
Challenges in Locating the Transition State for Meisenheimer Complex Formation in the SNAr Reaction of 4-Chloropyridine with Azide Anion
|
|
0
|
55
|
February 14, 2025
|
|
Error when using psi4/resp: Fatal Error: RHF: RHF reference is only for singlets
|
|
1
|
126
|
February 13, 2025
|
|
Colab GPU Accelerator Config
|
|
0
|
101
|
February 9, 2025
|
|
UnboundLocalError for geometry optimization of Li4 with python module psi4
|
|
2
|
72
|
February 3, 2025
|
|
Fractional occupation with PsiAPI
|
|
1
|
58
|
February 3, 2025
|
|
IOH augmented base
|
|
2
|
64
|
January 27, 2025
|
|
One electron Density Matrix diagonals don't sum to 1
|
|
9
|
315
|
January 22, 2025
|
|
Excited states dipole moment
|
|
2
|
85
|
January 21, 2025
|
|
Gorling-Levy perturbation theory
|
|
0
|
42
|
January 18, 2025
|
|
Lmax exceed, cc-pv8z
|
|
3
|
90
|
January 13, 2025
|
|
DFT with a custom starting `Da` & `Db`
|
|
1
|
69
|
January 9, 2025
|
|
Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
|
|
5
|
904
|
December 28, 2024
|
|
Could Someone Give me Advice on Developing a New PsiCode Plugin?
|
|
0
|
51
|
December 26, 2024
|
|
Unable to download installer for Psi4conda: Permission?
|
|
3
|
164
|
December 24, 2024
|
|
Using Field Programmable Gate Array Acceleration?
|
|
2
|
97
|
December 16, 2024
|
|
Simple CCSD calculation fails for a large molecule
|
|
3
|
128
|
December 15, 2024
|
|
Optimizing a P4 molecule causes error "local variable 'errors'..."
|
|
1
|
84
|
December 12, 2024
|
|
Temperature options
|
|
3
|
106
|
February 7, 2025
|
|
Unrecognized point group bits with a custom functional (CASE21)
|
|
0
|
54
|
December 7, 2024
|
|
Confusion about PsiAPI and polarizability calculations
|
|
0
|
108
|
December 5, 2024
|
|
Number of Basis Functions is Mismatched/Inconsistent!
|
|
3
|
78
|
November 19, 2024
|
|
Why does nuclear_repulsion_energy depend on the external electric field?
|
|
2
|
73
|
November 19, 2024
|
|
Does Psi4 Support Complex SCF?
|
|
1
|
76
|
November 18, 2024
|
|
My custom code isn't passing tests, help!
|
|
5
|
123
|
November 18, 2024
|
|
Dipole moment finite-field computation
|
|
2
|
112
|
November 15, 2024
|
|
Problem with dftd4 installation
|
|
3
|
237
|
November 9, 2024
|
|
How to compute the SCF unrelaxed energy?
|
|
3
|
90
|
November 9, 2024
|