|
Specifying UHF is ignored in PsiAPI
|
|
1
|
380
|
August 10, 2023
|
|
Regarding g_convergence in optimisation
|
|
1
|
324
|
June 26, 2023
|
|
Psi4 doesn't run the optimization
|
|
2
|
661
|
June 19, 2023
|
|
Geometry optimization
|
|
2
|
514
|
June 6, 2023
|
|
Convergence problem
|
|
1
|
389
|
May 23, 2023
|
|
Optimisation followed with dimer trajectory
|
|
9
|
593
|
May 5, 2023
|
|
SIGSEGV, segmentation fault occured during transition state search
|
|
5
|
676
|
May 1, 2023
|
|
Issues with IRC calculations following a frequency calculations
|
|
8
|
871
|
April 11, 2023
|
|
Indexing at 0 or 1 for GeomeTRIC integration
|
|
2
|
391
|
March 30, 2023
|
|
Psi4 cartesian coordinates precision from same starting point geometry
|
|
10
|
594
|
March 16, 2023
|
|
"Maximum dynamic_level reached"
|
|
6
|
1811
|
February 27, 2023
|
|
Convergence error caught: Could not converge geometry optimization in 500 iterations
|
|
15
|
1411
|
January 13, 2023
|
|
Starting new run from previous step
|
|
3
|
480
|
September 20, 2022
|
|
Using Psi4 for excited state optimization with root following
|
|
6
|
986
|
July 11, 2022
|
|
Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
|
|
3
|
848
|
June 2, 2022
|
|
Proper use of 'cart_hess_read' option in OPTKING
|
|
5
|
681
|
May 25, 2022
|
|
Forrtl: error (76): Abort trap signal
|
|
4
|
1922
|
May 16, 2022
|
|
Optking skips atoms in linear angles
|
|
5
|
698
|
April 8, 2022
|
|
Convergence Problems for System of Several Small Fragments
|
|
4
|
782
|
August 23, 2021
|
|
Molecule from file in optking
|
|
2
|
920
|
July 29, 2021
|
|
Reuse calculated frequencies IRC
|
|
3
|
1045
|
July 8, 2021
|
|
Methyl radical Geometry optimization
|
|
7
|
2886
|
June 23, 2021
|
|
How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
|
|
2
|
597
|
April 27, 2021
|
|
Convergence Error
|
|
2
|
1615
|
April 3, 2021
|
|
Using engine='geometric'
|
|
4
|
1148
|
March 13, 2021
|
|
Dipole is being calculated wrongly
|
|
4
|
837
|
November 28, 2020
|
|
Optimization calculation hangs
|
|
3
|
1095
|
September 24, 2020
|
|
Using Psi4 as an external optimizer
|
|
13
|
1656
|
July 19, 2020
|
|
Optimization of methnae
|
|
8
|
1153
|
July 6, 2020
|
|
Problems with geometry convergence in dihedral scan
|
|
11
|
2948
|
June 11, 2020
|