|
SAPT with external point charges
|
|
0
|
84
|
June 8, 2025
|
|
Slow CBS frequency calculation
|
|
0
|
52
|
June 6, 2025
|
|
Convert Geometry object to Angstrom
|
|
2
|
108
|
June 6, 2025
|
|
No exception thrown at unconverged geometry opt (geomeTRIC)
|
|
2
|
65
|
May 20, 2025
|
|
DFT First order hyperpolarizability (beta)
|
|
0
|
57
|
May 16, 2025
|
|
Failing convergence of Flexible Molecule - Back transformation failed
|
|
0
|
101
|
May 16, 2025
|
|
FREEZE_ALL_DIHEDRALS not valid
|
|
1
|
59
|
May 15, 2025
|
|
Extract force constants from python api?
|
|
2
|
113
|
May 12, 2025
|
|
Does Freeze Core also impact full La-group shells?
|
|
2
|
139
|
May 11, 2025
|
|
How do you install `gdma`?
|
|
2
|
109
|
May 7, 2025
|
|
Installation + enable gdma
|
|
4
|
687
|
May 7, 2025
|
|
Does Psi4 work with python 3.13?
|
|
3
|
127
|
April 29, 2025
|
|
Software source not found
|
|
3
|
102
|
April 29, 2025
|
|
Why is Psi talking about "cc" when I asked for "cc-pVXZ"?
|
|
1
|
94
|
April 23, 2025
|
|
NBO analysis in PSI4
|
|
3
|
2007
|
April 23, 2025
|
|
Old versions of python
|
|
4
|
125
|
April 16, 2025
|
|
Psi4 "killed" during execution if too many basis/cartesian functions
|
|
0
|
72
|
April 15, 2025
|
|
Calculating properties from ESP on an isocontour of electronic density
|
|
0
|
50
|
April 14, 2025
|
|
CPHF MO gradients from scfgrad/response.cc do not match finite difference values
|
|
3
|
92
|
April 10, 2025
|
|
C_right_ and C_left_ at jk calculation
|
|
4
|
96
|
June 3, 2025
|
|
FSAPT requires a lot more memory than estimate
|
|
0
|
122
|
April 2, 2025
|
|
Can a CC Computation Be Restarted?
|
|
3
|
151
|
March 31, 2025
|
|
TDDFT Calculation Crashes
|
|
4
|
116
|
March 27, 2025
|
|
Bug report psio
|
|
2
|
64
|
March 26, 2025
|
|
How Does Psi4 Handle Basis Set Cartesian vs. Spherical GTOs in Quantum Chemistry Calculations
|
|
5
|
187
|
March 25, 2025
|
|
Spin-orbital correction
|
|
5
|
145
|
March 22, 2025
|
|
CCSD calculation with energy('ccsd')
|
|
6
|
119
|
March 20, 2025
|
|
Segmentation fault in fisapt when using DFDirJ+CosX
|
|
0
|
48
|
March 19, 2025
|
|
Single point job stops over 65 atoms; no error message
|
|
1
|
79
|
March 13, 2025
|
|
DLPNO-CCSD(T) method
|
|
3
|
419
|
March 4, 2025
|