|
Psi4 cartesian coordinates precision from same starting point geometry
|
|
10
|
436
|
March 16, 2023
|
|
"Maximum dynamic_level reached"
|
|
7
|
1484
|
February 27, 2023
|
|
Convergence error caught: Could not converge geometry optimization in 500 iterations
|
|
15
|
1016
|
January 13, 2023
|
|
Starting new run from previous step
|
|
4
|
392
|
September 20, 2022
|
|
Using Psi4 for excited state optimization with root following
|
|
7
|
801
|
September 9, 2022
|
|
Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
|
|
3
|
753
|
June 2, 2022
|
|
Proper use of 'cart_hess_read' option in OPTKING
|
|
5
|
578
|
May 25, 2022
|
|
Forrtl: error (76): Abort trap signal
|
|
5
|
1594
|
July 15, 2022
|
|
Optking skips atoms in linear angles
|
|
5
|
542
|
April 8, 2022
|
|
Convergence Problems for System of Several Small Fragments
|
|
4
|
695
|
August 23, 2021
|
|
Molecule from file in optking
|
|
2
|
825
|
July 29, 2021
|
|
Reuse calculated frequencies IRC
|
|
4
|
902
|
September 6, 2021
|
|
Methyl radical Geometry optimization
|
|
8
|
2644
|
August 22, 2021
|
|
How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
|
|
3
|
549
|
April 27, 2021
|
|
Convergence Error
|
|
3
|
1506
|
April 3, 2021
|
|
Using engine='geometric'
|
|
5
|
984
|
March 13, 2021
|
|
Dipole is being calculated wrongly
|
|
5
|
750
|
January 27, 2021
|
|
Optimization calculation hangs
|
|
3
|
1000
|
September 24, 2020
|
|
Using Psi4 as an external optimizer
|
|
13
|
1431
|
July 19, 2020
|
|
Optimization of methnae
|
|
8
|
1005
|
July 6, 2020
|
|
Problems with geometry convergence in dihedral scan
|
|
11
|
2705
|
June 11, 2020
|
|
Frozen bond+bend
|
|
1
|
909
|
February 10, 2020
|
|
Singlet carbene geometry opt
|
|
6
|
766
|
February 10, 2020
|
|
DF-MP2 produces error for non-covalent interaction
|
|
5
|
1037
|
April 4, 2020
|
|
Does CCSD and CCSD(T) run in multi-thread mode?
|
|
2
|
1570
|
December 5, 2019
|