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About the Geometry Optimization category
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0
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438
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October 29, 2019
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Convergence error caught: Could not converge geometry optimization in 500 iterations
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15
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89
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January 13, 2023
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"Maximum dynamic_level reached"
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5
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61
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December 25, 2022
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Starting new run from previous step
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4
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109
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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
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247
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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
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249
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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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183
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May 25, 2022
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Forrtl: error (76): Abort trap signal
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5
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507
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July 15, 2022
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Optking skips atoms in linear angles
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5
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186
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April 8, 2022
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Convergence Problems for System of Several Small Fragments
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4
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323
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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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387
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July 29, 2021
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Reuse calculated frequencies IRC
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4
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379
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September 6, 2021
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Methyl radical Geometry optimization
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8
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1245
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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
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311
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April 27, 2021
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Convergence Error
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3
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736
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April 3, 2021
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Using engine='geometric'
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5
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490
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March 13, 2021
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Dipole is being calculated wrongly
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5
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435
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January 27, 2021
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Optimization calculation hangs
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3
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601
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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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817
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July 19, 2020
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Optimization of methnae
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8
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636
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July 6, 2020
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Problems with geometry convergence in dihedral scan
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11
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1569
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June 11, 2020
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Frozen bond+bend
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1
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581
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February 10, 2020
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Singlet carbene geometry opt
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6
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512
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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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678
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April 4, 2020
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Does CCSD and CCSD(T) run in multi-thread mode?
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2
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1288
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December 5, 2019
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