|
Making Topics that Get Answered
Most questions that are answered on the Psi4 Forums are answered by a small group of developers and powerusers. Their time and energy is divided between their own research, further Psi development, and helping users. Acc…
|
|
2
|
4175
|
August 12, 2019
|
|
Welcome to the PSI4 Forum!
|
|
1
|
23492
|
July 16, 2015
|
|
Freezing Cartesian Errors
|
|
2
|
18
|
November 14, 2025
|
|
Counterpoise correction and projected Hessian
|
|
1
|
18
|
November 12, 2025
|
|
Exporting Natural Orbitals as wfn object to PsiAPI Python interface
|
|
1
|
24
|
October 30, 2025
|
|
Exporting natural orbitals
|
|
0
|
15
|
October 27, 2025
|
|
Eom-cc2, eom-cc3 for triplet state
|
|
0
|
25
|
October 23, 2025
|
|
Questions on Psi4 performance and scaling on HPC systems
|
|
0
|
56
|
September 12, 2025
|
|
All vibrational calculation by DFT falied due to UnicodeDecodeError
|
|
1
|
50
|
August 29, 2025
|
|
Error on Windows 10 Installation
|
|
0
|
40
|
August 22, 2025
|
|
Warning message when writing a Molden file + Molden file from MPx calculations
|
|
0
|
24
|
August 15, 2025
|
|
DKH Hamiltonian 4th order SCF convergence issues
|
|
0
|
32
|
August 3, 2025
|
|
Intruder states in FCI
|
|
1
|
50
|
June 27, 2025
|
|
How to obtain atomic charge distribution for a molecule?
|
|
1
|
53
|
June 27, 2025
|
|
Psi4 Conda Environment MPI Init Error
|
|
0
|
35
|
June 26, 2025
|
|
Matmul error when running geometry optimization
|
|
2
|
36
|
June 25, 2025
|
|
IRC optimization fails with "Math Domain Error"
|
|
3
|
183
|
June 18, 2025
|
|
NMR calculation
|
|
2
|
91
|
June 11, 2025
|
|
PSI4 Plugin Interface
|
|
0
|
32
|
June 10, 2025
|
|
New to psi4! I can't get psi4 to work with py 3.12 only 3.7
|
|
0
|
60
|
June 9, 2025
|
|
Psi4 1.6 installer is down
|
|
0
|
23
|
June 9, 2025
|
|
PSA: Psi4 Installers Down
|
|
1
|
87
|
June 9, 2025
|
|
SAPT with external point charges
|
|
0
|
47
|
June 8, 2025
|
|
Slow CBS frequency calculation
|
|
0
|
23
|
June 6, 2025
|
|
Convert Geometry object to Angstrom
|
|
2
|
46
|
June 6, 2025
|
|
No exception thrown at unconverged geometry opt (geomeTRIC)
|
|
2
|
34
|
May 20, 2025
|
|
DFT First order hyperpolarizability (beta)
|
|
0
|
23
|
May 16, 2025
|
|
Failing convergence of Flexible Molecule - Back transformation failed
|
|
0
|
66
|
May 16, 2025
|
|
FREEZE_ALL_DIHEDRALS not valid
|
|
1
|
23
|
May 15, 2025
|
|
Extract force constants from python api?
|
|
2
|
57
|
May 12, 2025
|