Geometry Optimization
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Convergence Problems for System of Several Small Fragments
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4 | 595 | August 23, 2021 |
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Molecule from file in optking
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2 | 726 | July 29, 2021 |
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Reuse calculated frequencies IRC
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4 | 795 | September 6, 2021 |
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Methyl radical Geometry optimization
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8 | 2471 | 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 | 515 | April 27, 2021 |
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Convergence Error
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3 | 1359 | April 3, 2021 |
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Using engine='geometric'
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5 | 901 | March 13, 2021 |
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Dipole is being calculated wrongly
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5 | 702 | January 27, 2021 |
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Optimization calculation hangs
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3 | 932 | September 24, 2020 |
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Using Psi4 as an external optimizer
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13 | 1318 | July 19, 2020 |
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Optimization of methnae
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8 | 907 | July 6, 2020 |
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Problems with geometry convergence in dihedral scan
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11 | 2458 | June 11, 2020 |
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Frozen bond+bend
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1 | 852 | February 10, 2020 |
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Singlet carbene geometry opt
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6 | 739 | February 10, 2020 |
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DF-MP2 produces error for non-covalent interaction
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5 | 988 | April 4, 2020 |
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Does CCSD and CCSD(T) run in multi-thread mode?
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2 | 1527 | December 5, 2019 |