|
No exception thrown at unconverged geometry opt (geomeTRIC)
|
|
2
|
41
|
May 20, 2025
|
|
DFT First order hyperpolarizability (beta)
|
|
0
|
38
|
May 16, 2025
|
|
Failing convergence of Flexible Molecule - Back transformation failed
|
|
0
|
83
|
May 16, 2025
|
|
FREEZE_ALL_DIHEDRALS not valid
|
|
1
|
34
|
May 15, 2025
|
|
Extract force constants from python api?
|
|
2
|
80
|
May 12, 2025
|
|
Does Freeze Core also impact full La-group shells?
|
|
2
|
83
|
May 11, 2025
|
|
How do you install `gdma`?
|
|
2
|
82
|
May 7, 2025
|
|
Installation + enable gdma
|
|
4
|
666
|
May 7, 2025
|
|
Does Psi4 work with python 3.13?
|
|
3
|
92
|
April 29, 2025
|
|
Software source not found
|
|
3
|
67
|
April 29, 2025
|
|
Why is Psi talking about "cc" when I asked for "cc-pVXZ"?
|
|
1
|
79
|
April 23, 2025
|
|
NBO analysis in PSI4
|
|
3
|
1966
|
April 23, 2025
|
|
Old versions of python
|
|
4
|
85
|
April 16, 2025
|
|
Psi4 "killed" during execution if too many basis/cartesian functions
|
|
0
|
48
|
April 15, 2025
|
|
Calculating properties from ESP on an isocontour of electronic density
|
|
0
|
30
|
April 14, 2025
|
|
CPHF MO gradients from scfgrad/response.cc do not match finite difference values
|
|
3
|
59
|
April 10, 2025
|
|
C_right_ and C_left_ at jk calculation
|
|
4
|
65
|
June 3, 2025
|
|
FSAPT requires a lot more memory than estimate
|
|
0
|
93
|
April 2, 2025
|
|
Can a CC Computation Be Restarted?
|
|
3
|
104
|
March 31, 2025
|
|
TDDFT Calculation Crashes
|
|
4
|
83
|
March 27, 2025
|
|
Bug report psio
|
|
2
|
43
|
March 26, 2025
|
|
How Does Psi4 Handle Basis Set Cartesian vs. Spherical GTOs in Quantum Chemistry Calculations
|
|
5
|
142
|
March 25, 2025
|
|
Spin-orbital correction
|
|
5
|
111
|
March 22, 2025
|
|
CCSD calculation with energy('ccsd')
|
|
6
|
88
|
March 20, 2025
|
|
Segmentation fault in fisapt when using DFDirJ+CosX
|
|
0
|
39
|
March 19, 2025
|
|
Single point job stops over 65 atoms; no error message
|
|
1
|
59
|
March 13, 2025
|
|
DLPNO-CCSD(T) method
|
|
3
|
359
|
March 4, 2025
|
|
Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
|
|
3
|
491
|
March 1, 2025
|
|
Def2-universal-jkfit and def2-tzvpp-ri bases?
|
|
0
|
69
|
March 1, 2025
|
|
Statically-linking Psi4
|
|
3
|
75
|
February 18, 2025
|