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Geometry optimization
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|
2
|
451
|
June 6, 2023
|
|
Convergence problem
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1
|
330
|
May 23, 2023
|
|
Optimisation followed with dimer trajectory
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|
10
|
432
|
July 4, 2023
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SIGSEGV, segmentation fault occured during transition state search
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5
|
588
|
May 1, 2023
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Issues with IRC calculations following a frequency calculations
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8
|
730
|
April 11, 2023
|
|
Indexing at 0 or 1 for GeomeTRIC integration
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2
|
329
|
March 30, 2023
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|
Psi4 cartesian coordinates precision from same starting point geometry
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|
10
|
473
|
March 16, 2023
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|
"Maximum dynamic_level reached"
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|
7
|
1672
|
February 27, 2023
|
|
Convergence error caught: Could not converge geometry optimization in 500 iterations
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|
15
|
1149
|
January 13, 2023
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|
Starting new run from previous step
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|
4
|
407
|
September 20, 2022
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|
Using Psi4 for excited state optimization with root following
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|
7
|
844
|
September 9, 2022
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Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
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|
3
|
768
|
June 2, 2022
|
|
Proper use of 'cart_hess_read' option in OPTKING
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|
5
|
591
|
May 25, 2022
|
|
Forrtl: error (76): Abort trap signal
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|
5
|
1728
|
July 15, 2022
|
|
Optking skips atoms in linear angles
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|
5
|
567
|
April 8, 2022
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|
Convergence Problems for System of Several Small Fragments
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|
4
|
713
|
August 23, 2021
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|
Molecule from file in optking
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|
2
|
855
|
July 29, 2021
|
|
Reuse calculated frequencies IRC
|
|
4
|
923
|
September 6, 2021
|
|
Methyl radical Geometry optimization
|
|
8
|
2708
|
August 22, 2021
|
|
How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
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|
3
|
550
|
April 27, 2021
|
|
Convergence Error
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|
3
|
1553
|
April 3, 2021
|
|
Using engine='geometric'
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|
5
|
1014
|
March 13, 2021
|
|
Dipole is being calculated wrongly
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|
5
|
757
|
January 27, 2021
|
|
Optimization calculation hangs
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3
|
1011
|
September 24, 2020
|
|
Using Psi4 as an external optimizer
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|
13
|
1459
|
July 19, 2020
|
|
Optimization of methnae
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|
8
|
1029
|
July 6, 2020
|
|
Problems with geometry convergence in dihedral scan
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|
11
|
2784
|
June 11, 2020
|
|
Frozen bond+bend
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|
1
|
922
|
February 10, 2020
|
|
Singlet carbene geometry opt
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|
6
|
774
|
February 10, 2020
|
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DF-MP2 produces error for non-covalent interaction
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|
5
|
1043
|
April 4, 2020
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