Fractional occupation with PsiAPI
|
|
1
|
24
|
February 3, 2025
|
IOH augmented base
|
|
2
|
25
|
January 27, 2025
|
One electron Density Matrix diagonals don't sum to 1
|
|
9
|
112
|
January 22, 2025
|
Does Freeze Core also impact full La-group shells?
|
|
0
|
19
|
January 21, 2025
|
Excited states dipole moment
|
|
2
|
34
|
January 21, 2025
|
Gorling-Levy perturbation theory
|
|
0
|
18
|
January 18, 2025
|
Lmax exceed, cc-pv8z
|
|
3
|
63
|
January 13, 2025
|
DFT with a custom starting `Da` & `Db`
|
|
1
|
42
|
January 9, 2025
|
Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
|
|
5
|
861
|
December 28, 2024
|
Could Someone Give me Advice on Developing a New PsiCode Plugin?
|
|
0
|
30
|
December 26, 2024
|
PSA: Psi4 Installers Down
|
|
0
|
52
|
December 24, 2024
|
Unable to download installer for Psi4conda: Permission?
|
|
3
|
91
|
December 24, 2024
|
Using Field Programmable Gate Array Acceleration?
|
|
2
|
42
|
December 16, 2024
|
Simple CCSD calculation fails for a large molecule
|
|
3
|
74
|
December 15, 2024
|
Optimizing a P4 molecule causes error "local variable 'errors'..."
|
|
1
|
50
|
December 12, 2024
|
Temperature options
|
|
3
|
40
|
February 7, 2025
|
Unrecognized point group bits with a custom functional (CASE21)
|
|
0
|
24
|
December 7, 2024
|
Confusion about PsiAPI and polarizability calculations
|
|
0
|
50
|
December 5, 2024
|
Number of Basis Functions is Mismatched/Inconsistent!
|
|
3
|
38
|
November 19, 2024
|
Why does nuclear_repulsion_energy depend on the external electric field?
|
|
2
|
37
|
November 19, 2024
|
Does Psi4 Support Complex SCF?
|
|
1
|
47
|
November 18, 2024
|
My custom code isn't passing tests, help!
|
|
5
|
72
|
November 18, 2024
|
Dipole moment finite-field computation
|
|
2
|
47
|
November 15, 2024
|
Problem with dftd4 installation
|
|
3
|
108
|
November 9, 2024
|
How to compute the SCF unrelaxed energy?
|
|
3
|
51
|
November 9, 2024
|
Spherical averaging of occupied orbitals on atoms
|
|
5
|
941
|
January 20, 2021
|
MP2 polarizability using finite field
|
|
5
|
1767
|
January 3, 2025
|
What's wrong with my attempt to test Brillouin's Theorem?
|
|
3
|
51
|
October 31, 2024
|
What's wrong with my attempt to reproduce the dipole moment?
|
|
2
|
56
|
October 31, 2024
|
Why am I getting strange results for transition metals in Psi4 1.5?
|
|
17
|
69
|
October 29, 2024
|