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Psi4 doesn't run the optimization
|
|
2
|
652
|
June 19, 2023
|
|
Geometry optimization
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|
2
|
502
|
June 6, 2023
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|
Convergence problem
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|
1
|
376
|
May 23, 2023
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|
Optimisation followed with dimer trajectory
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|
10
|
558
|
July 4, 2023
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|
SIGSEGV, segmentation fault occured during transition state search
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5
|
654
|
May 1, 2023
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Issues with IRC calculations following a frequency calculations
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|
8
|
838
|
April 11, 2023
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|
Indexing at 0 or 1 for GeomeTRIC integration
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2
|
381
|
March 30, 2023
|
|
Psi4 cartesian coordinates precision from same starting point geometry
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10
|
565
|
March 16, 2023
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|
"Maximum dynamic_level reached"
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|
7
|
1787
|
February 27, 2023
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|
Convergence error caught: Could not converge geometry optimization in 500 iterations
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|
15
|
1363
|
January 13, 2023
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|
Starting new run from previous step
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|
4
|
463
|
September 20, 2022
|
|
Using Psi4 for excited state optimization with root following
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|
7
|
951
|
September 9, 2022
|
|
Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
|
|
3
|
830
|
June 2, 2022
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|
Proper use of 'cart_hess_read' option in OPTKING
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|
5
|
658
|
May 25, 2022
|
|
Forrtl: error (76): Abort trap signal
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|
5
|
1897
|
July 15, 2022
|
|
Optking skips atoms in linear angles
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|
5
|
678
|
April 8, 2022
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|
Convergence Problems for System of Several Small Fragments
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|
4
|
766
|
August 23, 2021
|
|
Molecule from file in optking
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|
2
|
905
|
July 29, 2021
|
|
Reuse calculated frequencies IRC
|
|
4
|
1023
|
September 6, 2021
|
|
Methyl radical Geometry optimization
|
|
8
|
2852
|
August 22, 2021
|
|
How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
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|
3
|
589
|
April 27, 2021
|
|
Convergence Error
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|
3
|
1596
|
April 3, 2021
|
|
Using engine='geometric'
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|
5
|
1126
|
March 13, 2021
|
|
Dipole is being calculated wrongly
|
|
5
|
816
|
January 27, 2021
|
|
Optimization calculation hangs
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|
3
|
1078
|
September 24, 2020
|
|
Using Psi4 as an external optimizer
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|
13
|
1608
|
July 19, 2020
|
|
Optimization of methnae
|
|
8
|
1131
|
July 6, 2020
|
|
Problems with geometry convergence in dihedral scan
|
|
11
|
2912
|
June 11, 2020
|
|
Frozen bond+bend
|
|
1
|
961
|
February 10, 2020
|
|
Singlet carbene geometry opt
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|
6
|
848
|
February 10, 2020
|