Geometry Optimization
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Reuse calculated frequencies IRC
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4 | 781 | September 6, 2021 |
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Methyl radical Geometry optimization
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8 | 2448 | 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 | 507 | April 27, 2021 |
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Convergence Error
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3 | 1338 | April 3, 2021 |
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Using engine='geometric'
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5 | 885 | March 13, 2021 |
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Dipole is being calculated wrongly
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5 | 687 | January 27, 2021 |
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Optimization calculation hangs
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3 | 912 | September 24, 2020 |
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Using Psi4 as an external optimizer
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13 | 1297 | July 19, 2020 |
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Optimization of methnae
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8 | 891 | July 6, 2020 |
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Problems with geometry convergence in dihedral scan
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11 | 2426 | June 11, 2020 |
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Frozen bond+bend
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1 | 840 | February 10, 2020 |
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Singlet carbene geometry opt
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6 | 736 | February 10, 2020 |
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DF-MP2 produces error for non-covalent interaction
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5 | 972 | April 4, 2020 |
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Does CCSD and CCSD(T) run in multi-thread mode?
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2 | 1518 | December 5, 2019 |