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Regarding g_convergence in optimisation
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1
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323
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June 26, 2023
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Psi4 doesn't run the optimization
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2
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658
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June 19, 2023
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Geometry optimization
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2
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514
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June 6, 2023
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Convergence problem
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1
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386
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May 23, 2023
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Optimisation followed with dimer trajectory
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9
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591
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May 5, 2023
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SIGSEGV, segmentation fault occured during transition state search
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5
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672
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May 1, 2023
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Issues with IRC calculations following a frequency calculations
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8
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867
|
April 11, 2023
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Indexing at 0 or 1 for GeomeTRIC integration
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2
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390
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March 30, 2023
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Psi4 cartesian coordinates precision from same starting point geometry
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10
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591
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March 16, 2023
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"Maximum dynamic_level reached"
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6
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1809
|
February 27, 2023
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Convergence error caught: Could not converge geometry optimization in 500 iterations
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15
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1407
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January 13, 2023
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Starting new run from previous step
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3
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478
|
September 20, 2022
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Using Psi4 for excited state optimization with root following
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6
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983
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July 11, 2022
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Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
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3
|
847
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June 2, 2022
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Proper use of 'cart_hess_read' option in OPTKING
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5
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679
|
May 25, 2022
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Forrtl: error (76): Abort trap signal
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4
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1920
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May 16, 2022
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Optking skips atoms in linear angles
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5
|
696
|
April 8, 2022
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Convergence Problems for System of Several Small Fragments
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4
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781
|
August 23, 2021
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Molecule from file in optking
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2
|
919
|
July 29, 2021
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Reuse calculated frequencies IRC
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3
|
1044
|
July 8, 2021
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Methyl radical Geometry optimization
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|
7
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2882
|
June 23, 2021
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How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
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2
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596
|
April 27, 2021
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Convergence Error
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2
|
1614
|
April 3, 2021
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Using engine='geometric'
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4
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1144
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March 13, 2021
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Dipole is being calculated wrongly
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4
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835
|
November 28, 2020
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Optimization calculation hangs
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3
|
1093
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September 24, 2020
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Using Psi4 as an external optimizer
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13
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1652
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July 19, 2020
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Optimization of methnae
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|
8
|
1150
|
July 6, 2020
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Problems with geometry convergence in dihedral scan
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11
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2944
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June 11, 2020
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Frozen bond+bend
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1
|
968
|
February 10, 2020
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