|
Could Someone Give me Advice on Developing a New PsiCode Plugin?
|
|
0
|
31
|
December 26, 2024
|
|
Unable to download installer for Psi4conda: Permission?
|
|
3
|
107
|
December 24, 2024
|
|
Using Field Programmable Gate Array Acceleration?
|
|
2
|
46
|
December 16, 2024
|
|
Simple CCSD calculation fails for a large molecule
|
|
3
|
76
|
December 15, 2024
|
|
Optimizing a P4 molecule causes error "local variable 'errors'..."
|
|
1
|
53
|
December 12, 2024
|
|
Temperature options
|
|
3
|
41
|
February 7, 2025
|
|
Unrecognized point group bits with a custom functional (CASE21)
|
|
0
|
25
|
December 7, 2024
|
|
Confusion about PsiAPI and polarizability calculations
|
|
0
|
57
|
December 5, 2024
|
|
Number of Basis Functions is Mismatched/Inconsistent!
|
|
3
|
42
|
November 19, 2024
|
|
Why does nuclear_repulsion_energy depend on the external electric field?
|
|
2
|
42
|
November 19, 2024
|
|
Does Psi4 Support Complex SCF?
|
|
1
|
53
|
November 18, 2024
|
|
My custom code isn't passing tests, help!
|
|
5
|
74
|
November 18, 2024
|
|
Dipole moment finite-field computation
|
|
2
|
50
|
November 15, 2024
|
|
Problem with dftd4 installation
|
|
3
|
137
|
November 9, 2024
|
|
How to compute the SCF unrelaxed energy?
|
|
3
|
51
|
November 9, 2024
|
|
Spherical averaging of occupied orbitals on atoms
|
|
5
|
947
|
January 20, 2021
|
|
MP2 polarizability using finite field
|
|
5
|
1772
|
January 3, 2025
|
|
What's wrong with my attempt to test Brillouin's Theorem?
|
|
3
|
52
|
October 31, 2024
|
|
What's wrong with my attempt to reproduce the dipole moment?
|
|
2
|
63
|
October 31, 2024
|
|
Why am I getting strange results for transition metals in Psi4 1.5?
|
|
17
|
74
|
October 29, 2024
|
|
Where is psi4_dev located?
|
|
2
|
38
|
October 28, 2024
|
|
Multi-threading two-electron integrals
|
|
0
|
45
|
October 27, 2024
|
|
Installtion of PSI4 Psi4conda-1.9.1-py38-Linux-x86_64.sh
|
|
0
|
52
|
October 21, 2024
|
|
First order hyperpolarizability with DFT
|
|
0
|
46
|
October 19, 2024
|
|
RuntimeError when setting custom Ca and Cb matrices in Wavefunction
|
|
1
|
37
|
October 17, 2024
|
|
Mixed RHF and ROHF
|
|
3
|
52
|
October 15, 2024
|
|
Psimrcc energy calculation not right for symmetry c1
|
|
3
|
44
|
October 11, 2024
|
|
Offline instalation
|
|
0
|
35
|
October 9, 2024
|
|
Is it required to run fsapt.py after FISAPT
|
|
0
|
38
|
October 8, 2024
|
|
Attempting to build on HPC - Eigen issues
|
|
0
|
60
|
October 8, 2024
|