Geometry Optimization
| Topic | Replies | Views | Activity | |
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Methyl radical Geometry optimization
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8 | 2261 | 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 | 452 | April 27, 2021 |
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Convergence Error
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3 | 1121 | April 3, 2021 |
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Using engine='geometric'
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5 | 768 | March 13, 2021 |
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Dipole is being calculated wrongly
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5 | 601 | January 27, 2021 |
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Optimization calculation hangs
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3 | 816 | September 24, 2020 |
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Using Psi4 as an external optimizer
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13 | 1144 | July 19, 2020 |
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Optimization of methnae
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8 | 809 | July 6, 2020 |
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Problems with geometry convergence in dihedral scan
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11 | 2106 | June 11, 2020 |
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Frozen bond+bend
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1 | 748 | February 10, 2020 |
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Singlet carbene geometry opt
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6 | 641 | February 10, 2020 |
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DF-MP2 produces error for non-covalent interaction
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5 | 854 | April 4, 2020 |
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Does CCSD and CCSD(T) run in multi-thread mode?
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2 | 1437 | December 5, 2019 |