|
TDDFT Calculation Crashes
|
|
4
|
66
|
March 27, 2025
|
|
Bug report psio
|
|
2
|
35
|
March 26, 2025
|
|
How Does Psi4 Handle Basis Set Cartesian vs. Spherical GTOs in Quantum Chemistry Calculations
|
|
5
|
109
|
March 25, 2025
|
|
Spin-orbital correction
|
|
5
|
91
|
March 22, 2025
|
|
CCSD calculation with energy('ccsd')
|
|
6
|
70
|
March 20, 2025
|
|
Single point job stops over 65 atoms; no error message
|
|
1
|
44
|
March 13, 2025
|
|
Fractional occupation with PsiAPI
|
|
1
|
35
|
February 3, 2025
|
|
IOH augmented base
|
|
2
|
30
|
January 27, 2025
|
|
One electron Density Matrix diagonals don't sum to 1
|
|
9
|
208
|
January 22, 2025
|
|
Excited states dipole moment
|
|
2
|
50
|
January 21, 2025
|
|
Lmax exceed, cc-pv8z
|
|
3
|
68
|
January 13, 2025
|
|
DFT with a custom starting `Da` & `Db`
|
|
1
|
47
|
January 9, 2025
|
|
Could Someone Give me Advice on Developing a New PsiCode Plugin?
|
|
0
|
37
|
December 26, 2024
|
|
Using Field Programmable Gate Array Acceleration?
|
|
2
|
60
|
December 16, 2024
|
|
Temperature options
|
|
3
|
42
|
February 7, 2025
|
|
Confusion about PsiAPI and polarizability calculations
|
|
0
|
75
|
December 5, 2024
|
|
Number of Basis Functions is Mismatched/Inconsistent!
|
|
3
|
46
|
November 19, 2024
|
|
Why does nuclear_repulsion_energy depend on the external electric field?
|
|
2
|
51
|
November 19, 2024
|
|
Does Psi4 Support Complex SCF?
|
|
1
|
60
|
November 18, 2024
|
|
My custom code isn't passing tests, help!
|
|
5
|
79
|
November 18, 2024
|
|
How to compute the SCF unrelaxed energy?
|
|
3
|
58
|
November 9, 2024
|
|
Spherical averaging of occupied orbitals on atoms
|
|
5
|
960
|
January 20, 2021
|
|
MP2 polarizability using finite field
|
|
5
|
1789
|
January 3, 2025
|
|
What's wrong with my attempt to test Brillouin's Theorem?
|
|
3
|
63
|
October 31, 2024
|
|
What's wrong with my attempt to reproduce the dipole moment?
|
|
2
|
71
|
October 31, 2024
|
|
Why am I getting strange results for transition metals in Psi4 1.5?
|
|
17
|
86
|
October 29, 2024
|
|
Where is psi4_dev located?
|
|
2
|
42
|
October 28, 2024
|
|
Multi-threading two-electron integrals
|
|
0
|
47
|
October 27, 2024
|
|
First order hyperpolarizability with DFT
|
|
0
|
52
|
October 19, 2024
|
|
RuntimeError when setting custom Ca and Cb matrices in Wavefunction
|
|
1
|
38
|
October 17, 2024
|