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About the Geometry Optimization category
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0
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253
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October 29, 2019
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Convergence Problems for System of Several Small Fragments
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4
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73
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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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102
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July 29, 2021
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Reuse calculated frequencies IRC
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4
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88
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September 6, 2021
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Methyl radical Geometry optimization
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8
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93
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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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141
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April 27, 2021
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Convergence Error
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3
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178
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April 3, 2021
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Using engine='geometric'
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5
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224
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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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193
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January 27, 2021
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Optimization calculation hangs
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3
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342
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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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425
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July 19, 2020
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Optimization of methnae
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8
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362
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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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813
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June 11, 2020
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Frozen bond+bend
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1
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304
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February 10, 2020
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Singlet carbene geometry opt
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6
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323
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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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337
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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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767
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December 5, 2019
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