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About the Geometry Optimization category
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1
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664
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December 1, 2023
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Optimize With Distance Constraint
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0
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12
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April 26, 2024
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Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
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5
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197
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March 12, 2024
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Constrained geometry optimization - completely fixing cartesian xyz coordinates
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1
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240
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December 9, 2023
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Excited state geometry optimization
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2
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226
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November 16, 2023
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Change the point group when sulfur hexafluoride is optimized
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4
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294
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October 9, 2023
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Maximum Dynamic Level Reached for Certain Conformers
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2
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377
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September 25, 2023
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Job ends with error "timed out after 30 seconds"
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0
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250
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September 8, 2023
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Job ended without warning
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0
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257
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September 8, 2023
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Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6
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3
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275
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August 22, 2023
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Specifying UHF is ignored in PsiAPI
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1
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206
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August 10, 2023
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Regarding g_convergence in optimisation
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1
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220
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June 26, 2023
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Psi4 doesn't run the optimization
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2
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413
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June 19, 2023
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Geometry optimization
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2
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343
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June 6, 2023
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Convergence problem
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1
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256
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May 23, 2023
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Optimisation followed with dimer trajectory
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10
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320
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July 4, 2023
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SIGSEGV, segmentation fault occured during transition state search
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5
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433
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May 1, 2023
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Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
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2
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336
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April 15, 2023
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Issues with IRC calculations following a frequency calculations
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8
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471
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April 11, 2023
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Indexing at 0 or 1 for GeomeTRIC integration
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2
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256
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March 30, 2023
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Psi4 cartesian coordinates precision from same starting point geometry
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10
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337
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March 16, 2023
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"Maximum dynamic_level reached"
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7
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1152
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February 27, 2023
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Convergence error caught: Could not converge geometry optimization in 500 iterations
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15
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728
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January 13, 2023
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Starting new run from previous step
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4
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338
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September 20, 2022
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Using Psi4 for excited state optimization with root following
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7
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668
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September 9, 2022
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Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
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3
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674
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June 2, 2022
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Proper use of 'cart_hess_read' option in OPTKING
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5
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499
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May 25, 2022
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Forrtl: error (76): Abort trap signal
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5
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1292
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July 15, 2022
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Optking skips atoms in linear angles
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5
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449
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April 8, 2022
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Convergence Problems for System of Several Small Fragments
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4
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589
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August 23, 2021
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