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About the Geometry Optimization category
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0
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398
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October 29, 2019
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Starting new run from previous step
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3
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35
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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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155
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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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148
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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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126
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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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307
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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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145
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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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275
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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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325
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July 29, 2021
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Reuse calculated frequencies IRC
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4
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289
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September 6, 2021
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Methyl radical Geometry optimization
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8
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373
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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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266
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April 27, 2021
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Convergence Error
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3
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592
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April 3, 2021
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Using engine='geometric'
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5
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432
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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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376
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January 27, 2021
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Optimization calculation hangs
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3
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548
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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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739
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July 19, 2020
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Optimization of methnae
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8
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579
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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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1454
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June 11, 2020
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Frozen bond+bend
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1
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534
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February 10, 2020
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Singlet carbene geometry opt
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6
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471
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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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597
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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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1176
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December 5, 2019
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