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              About the Geometry Optimization category
            
            
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            1
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            763
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            December 1, 2023
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              IRC optimization fails with "Math Domain Error"
            
            
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            3
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            182
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            June 18, 2025
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              No exception thrown at unconverged geometry opt (geomeTRIC)
            
            
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            2
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            31
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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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            66
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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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            42
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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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            33
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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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            477
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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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            30
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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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            45
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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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            60
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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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            29
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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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            58
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            October 21, 2024
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              Optimization for intermidiate of NAS reaction
            
            
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            3
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            54
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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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            4
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            56
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            October 28, 2024
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              Energy is Converged, but RMS Convergence Seems 'Stuck'
            
            
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            16
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            499
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            June 20, 2024
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              Convergence errors during dihedral scan
            
            
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            5
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            161
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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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            189
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            June 19, 2024
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              Incorrect optimized structures
            
            
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            5
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            161
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            May 29, 2024
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              Optimize With Distance Constraint
            
            
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            3
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            203
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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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            344
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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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            313
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            December 9, 2023
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              Excited state geometry optimization
            
            
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            2
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            335
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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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            363
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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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            587
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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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            332
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            September 8, 2023
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              Job ended without warning
            
            
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            0
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            315
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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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            400
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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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            345
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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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            270
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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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            603
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            June 19, 2023
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