Geometry Optimization
| Topic | Replies | Views | Activity | |
|---|---|---|---|---|
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About the Geometry Optimization category
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0 | 206 | October 29, 2019 |
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Convergence Error
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2 | 60 | April 3, 2021 |
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Using engine='geometric'
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4 | 60 | March 13, 2021 |
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Dipole is being calculated wrongly
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5 | 117 | January 27, 2021 |
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Optimization calculation hangs
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3 | 200 | September 24, 2020 |
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Using Psi4 as an external optimizer
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13 | 294 | July 19, 2020 |
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Optimization of methnae
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8 | 267 | July 6, 2020 |
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Problems with geometry convergence in dihedral scan
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11 | 509 | June 11, 2020 |
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Frozen bond+bend
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1 | 217 | February 10, 2020 |
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Singlet carbene geometry opt
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6 | 262 | February 10, 2020 |
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DF-MP2 produces error for non-covalent interaction
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5 | 276 | April 4, 2020 |
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Does CCSD and CCSD(T) run in multi-thread mode?
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2 | 621 | December 5, 2019 |