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About the Geometry Optimization category
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1
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719
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December 1, 2023
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Energy is Converged, but RMS Convergence Seems 'Stuck'
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16
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395
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June 20, 2024
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Convergence errors during dihedral scan
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4
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90
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June 20, 2024
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CBS optimization didn't converge and we got imaginary frequencies
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6
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126
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June 19, 2024
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IRC optimization fails with "Math Domain Error"
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1
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107
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May 31, 2024
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Incorrect optimized structures
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5
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119
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May 29, 2024
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Optimize With Distance Constraint
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3
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185
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May 1, 2024
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Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
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6
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306
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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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299
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December 9, 2023
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Excited state geometry optimization
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2
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308
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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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349
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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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513
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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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319
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September 8, 2023
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Job ended without warning
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0
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306
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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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383
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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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282
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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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259
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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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520
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June 19, 2023
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Geometry optimization
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2
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419
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June 6, 2023
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Convergence problem
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1
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304
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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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402
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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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570
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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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412
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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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618
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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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313
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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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413
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March 16, 2023
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"Maximum dynamic_level reached"
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7
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1359
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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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910
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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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387
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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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772
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September 9, 2022
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