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About the Geometry Optimization category
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1
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867
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December 1, 2023
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Problem using out of plane constraints psi4/optking
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0
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41
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September 13, 2026
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IRC Calculation with Reading In a Hessian
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0
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50
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August 15, 2026
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Freezing Cartesian Errors
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3
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172
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April 24, 2026
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IRC optimization fails with "Math Domain Error"
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3
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297
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June 18, 2025
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No exception thrown at unconverged geometry opt (geomeTRIC)
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1
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89
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May 20, 2025
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Failing convergence of Flexible Molecule - Back transformation failed
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0
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127
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May 16, 2025
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Does Freeze Core also impact full La-group shells?
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2
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175
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May 11, 2025
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Psi4 "killed" during execution if too many basis/cartesian functions
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0
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94
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April 15, 2025
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Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
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3
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555
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March 1, 2025
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Challenges in Locating the Transition State for Meisenheimer Complex Formation in the SNAr Reaction of 4-Chloropyridine with Azide Anion
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0
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81
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February 14, 2025
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UnboundLocalError for geometry optimization of Li4 with python module psi4
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2
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98
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February 3, 2025
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Optimizing a P4 molecule causes error "local variable 'errors'..."
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1
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115
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December 12, 2024
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Unrecognized point group bits with a custom functional (CASE21)
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0
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71
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December 7, 2024
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Installtion of PSI4 Psi4conda-1.9.1-py38-Linux-x86_64.sh
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0
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103
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October 21, 2024
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Optimization for intermidiate of NAS reaction
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2
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117
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September 7, 2024
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Psi4 mol matrix having same geometry coordinates for all atoms
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3
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139
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August 29, 2024
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Energy is Converged, but RMS Convergence Seems 'Stuck'
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16
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941
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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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292
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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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333
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June 19, 2024
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Incorrect optimized structures
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5
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268
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May 29, 2024
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Optimize With Distance Constraint
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2
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279
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May 1, 2024
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Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
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5
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454
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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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387
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December 9, 2023
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Excited state geometry optimization
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2
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383
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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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447
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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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657
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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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372
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September 8, 2023
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Job ended without warning
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0
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352
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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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493
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August 22, 2023
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