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About the Geometry Optimization category
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0
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336
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October 29, 2019
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Proper use of 'cart_hess_read' option in OPTKING
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5
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49
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May 25, 2022
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Forrtl: error (76): Abort trap signal
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4
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70
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May 16, 2022
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Optking skips atoms in linear angles
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5
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77
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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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215
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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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220
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July 29, 2021
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Reuse calculated frequencies IRC
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4
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211
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September 6, 2021
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Methyl radical Geometry optimization
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8
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284
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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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220
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April 27, 2021
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Convergence Error
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3
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422
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April 3, 2021
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Using engine='geometric'
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5
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352
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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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304
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January 27, 2021
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Optimization calculation hangs
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3
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491
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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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637
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July 19, 2020
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Optimization of methnae
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8
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517
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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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1270
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June 11, 2020
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Frozen bond+bend
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1
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463
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February 10, 2020
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Singlet carbene geometry opt
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6
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432
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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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519
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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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1009
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December 5, 2019
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