Calculating properties from ESP on an isocontour of electronic density
|
|
0
|
17
|
April 14, 2025
|
CPHF MO gradients from scfgrad/response.cc do not match finite difference values
|
|
3
|
33
|
April 10, 2025
|
C_right_ and C_left_ at jk calculation
|
|
4
|
35
|
June 3, 2025
|
FSAPT requires a lot more memory than estimate
|
|
0
|
42
|
April 2, 2025
|
Can a CC Computation Be Restarted?
|
|
3
|
54
|
March 31, 2025
|
TDDFT Calculation Crashes
|
|
4
|
57
|
March 27, 2025
|
Bug report psio
|
|
2
|
28
|
March 26, 2025
|
How Does Psi4 Handle Basis Set Cartesian vs. Spherical GTOs in Quantum Chemistry Calculations
|
|
5
|
72
|
March 25, 2025
|
Spin-orbital correction
|
|
5
|
64
|
March 22, 2025
|
CCSD calculation with energy('ccsd')
|
|
6
|
57
|
March 20, 2025
|
Segmentation fault in fisapt when using DFDirJ+CosX
|
|
0
|
20
|
March 19, 2025
|
Single point job stops over 65 atoms; no error message
|
|
1
|
41
|
March 13, 2025
|
DLPNO-CCSD(T) method
|
|
3
|
159
|
March 4, 2025
|
Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
|
|
3
|
459
|
March 1, 2025
|
Def2-universal-jkfit and def2-tzvpp-ri bases?
|
|
0
|
46
|
March 1, 2025
|
Statically-linking Psi4
|
|
3
|
58
|
February 18, 2025
|
Investigating a chalcogen interaction with i-sapt
|
|
0
|
41
|
February 15, 2025
|
Challenges in Locating the Transition State for Meisenheimer Complex Formation in the SNAr Reaction of 4-Chloropyridine with Azide Anion
|
|
0
|
23
|
February 14, 2025
|
Error when using psi4/resp: Fatal Error: RHF: RHF reference is only for singlets
|
|
1
|
54
|
February 13, 2025
|
Colab GPU Accelerator Config
|
|
0
|
49
|
February 9, 2025
|
UnboundLocalError for geometry optimization of Li4 with python module psi4
|
|
2
|
36
|
February 3, 2025
|
Fractional occupation with PsiAPI
|
|
1
|
28
|
February 3, 2025
|
IOH augmented base
|
|
2
|
26
|
January 27, 2025
|
One electron Density Matrix diagonals don't sum to 1
|
|
9
|
142
|
January 22, 2025
|
Excited states dipole moment
|
|
2
|
38
|
January 21, 2025
|
Gorling-Levy perturbation theory
|
|
0
|
20
|
January 18, 2025
|
Lmax exceed, cc-pv8z
|
|
3
|
65
|
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
|
862
|
December 28, 2024
|
Could Someone Give me Advice on Developing a New PsiCode Plugin?
|
|
0
|
31
|
December 26, 2024
|