Geometry optimization
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2
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446
|
June 6, 2023
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Convergence problem
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1
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323
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May 23, 2023
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Optimisation followed with dimer trajectory
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10
|
427
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July 4, 2023
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SIGSEGV, segmentation fault occured during transition state search
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5
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587
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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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717
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April 11, 2023
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Indexing at 0 or 1 for GeomeTRIC integration
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2
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326
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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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461
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March 16, 2023
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"Maximum dynamic_level reached"
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7
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1607
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February 27, 2023
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Convergence error caught: Could not converge geometry optimization in 500 iterations
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15
|
1100
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January 13, 2023
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Starting new run from previous step
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4
|
405
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September 20, 2022
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Using Psi4 for excited state optimization with root following
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7
|
835
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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
|
759
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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
|
586
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May 25, 2022
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Forrtl: error (76): Abort trap signal
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5
|
1695
|
July 15, 2022
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Optking skips atoms in linear angles
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5
|
564
|
April 8, 2022
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Convergence Problems for System of Several Small Fragments
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4
|
706
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August 23, 2021
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Molecule from file in optking
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2
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850
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July 29, 2021
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Reuse calculated frequencies IRC
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4
|
919
|
September 6, 2021
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Methyl radical Geometry optimization
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8
|
2690
|
August 22, 2021
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How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
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3
|
550
|
April 27, 2021
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Convergence Error
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3
|
1538
|
April 3, 2021
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Using engine='geometric'
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5
|
1002
|
March 13, 2021
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Dipole is being calculated wrongly
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5
|
753
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January 27, 2021
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Optimization calculation hangs
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3
|
1007
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September 24, 2020
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Using Psi4 as an external optimizer
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13
|
1449
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July 19, 2020
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Optimization of methnae
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|
8
|
1021
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July 6, 2020
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Problems with geometry convergence in dihedral scan
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11
|
2763
|
June 11, 2020
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Frozen bond+bend
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1
|
917
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February 10, 2020
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Singlet carbene geometry opt
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6
|
771
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February 10, 2020
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DF-MP2 produces error for non-covalent interaction
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5
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1039
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April 4, 2020
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