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Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
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|
3
|
741
|
June 2, 2022
|
|
Proper use of 'cart_hess_read' option in OPTKING
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|
5
|
556
|
May 25, 2022
|
|
Forrtl: error (76): Abort trap signal
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|
5
|
1445
|
July 15, 2022
|
|
Optking skips atoms in linear angles
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|
5
|
531
|
April 8, 2022
|
|
Convergence Problems for System of Several Small Fragments
|
|
4
|
679
|
August 23, 2021
|
|
Molecule from file in optking
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|
2
|
788
|
July 29, 2021
|
|
Reuse calculated frequencies IRC
|
|
4
|
877
|
September 6, 2021
|
|
Methyl radical Geometry optimization
|
|
8
|
2573
|
August 22, 2021
|
|
How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
|
|
3
|
548
|
April 27, 2021
|
|
Convergence Error
|
|
3
|
1461
|
April 3, 2021
|
|
Using engine='geometric'
|
|
5
|
966
|
March 13, 2021
|
|
Dipole is being calculated wrongly
|
|
5
|
748
|
January 27, 2021
|
|
Optimization calculation hangs
|
|
3
|
989
|
September 24, 2020
|
|
Using Psi4 as an external optimizer
|
|
13
|
1409
|
July 19, 2020
|
|
Optimization of methnae
|
|
8
|
985
|
July 6, 2020
|
|
Problems with geometry convergence in dihedral scan
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|
11
|
2642
|
June 11, 2020
|
|
Frozen bond+bend
|
|
1
|
899
|
February 10, 2020
|
|
Singlet carbene geometry opt
|
|
6
|
763
|
February 10, 2020
|
|
DF-MP2 produces error for non-covalent interaction
|
|
5
|
1036
|
April 4, 2020
|
|
Does CCSD and CCSD(T) run in multi-thread mode?
|
|
2
|
1560
|
December 5, 2019
|