|
About the Geometry Optimization category
|
|
1
|
860
|
December 1, 2023
|
|
Problem using out of plane constraints psi4/optking
|
|
0
|
19
|
September 13, 2026
|
|
IRC Calculation with Reading In a Hessian
|
|
0
|
40
|
August 15, 2026
|
|
Freezing Cartesian Errors
|
|
3
|
157
|
April 24, 2026
|
|
IRC optimization fails with "Math Domain Error"
|
|
3
|
282
|
June 18, 2025
|
|
No exception thrown at unconverged geometry opt (geomeTRIC)
|
|
1
|
86
|
May 20, 2025
|
|
Failing convergence of Flexible Molecule - Back transformation failed
|
|
0
|
123
|
May 16, 2025
|
|
Does Freeze Core also impact full La-group shells?
|
|
2
|
170
|
May 11, 2025
|
|
Psi4 "killed" during execution if too many basis/cartesian functions
|
|
0
|
88
|
April 15, 2025
|
|
Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
|
|
3
|
550
|
March 1, 2025
|
|
Challenges in Locating the Transition State for Meisenheimer Complex Formation in the SNAr Reaction of 4-Chloropyridine with Azide Anion
|
|
0
|
74
|
February 14, 2025
|
|
UnboundLocalError for geometry optimization of Li4 with python module psi4
|
|
2
|
95
|
February 3, 2025
|
|
Optimizing a P4 molecule causes error "local variable 'errors'..."
|
|
1
|
112
|
December 12, 2024
|
|
Unrecognized point group bits with a custom functional (CASE21)
|
|
0
|
70
|
December 7, 2024
|
|
Installtion of PSI4 Psi4conda-1.9.1-py38-Linux-x86_64.sh
|
|
0
|
102
|
October 21, 2024
|
|
Optimization for intermidiate of NAS reaction
|
|
2
|
113
|
September 7, 2024
|
|
Psi4 mol matrix having same geometry coordinates for all atoms
|
|
3
|
133
|
August 29, 2024
|
|
Energy is Converged, but RMS Convergence Seems 'Stuck'
|
|
16
|
844
|
June 20, 2024
|
|
Convergence errors during dihedral scan
|
|
4
|
278
|
June 20, 2024
|
|
CBS optimization didn't converge and we got imaginary frequencies
|
|
6
|
312
|
June 19, 2024
|
|
Incorrect optimized structures
|
|
5
|
261
|
May 29, 2024
|
|
Optimize With Distance Constraint
|
|
2
|
272
|
May 1, 2024
|
|
Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
|
|
5
|
442
|
March 12, 2024
|
|
Constrained geometry optimization - completely fixing cartesian xyz coordinates
|
|
1
|
379
|
December 9, 2023
|
|
Excited state geometry optimization
|
|
2
|
378
|
November 16, 2023
|
|
Change the point group when sulfur hexafluoride is optimized
|
|
4
|
436
|
October 9, 2023
|
|
Maximum Dynamic Level Reached for Certain Conformers
|
|
2
|
651
|
September 25, 2023
|
|
Job ends with error "timed out after 30 seconds"
|
|
0
|
367
|
September 8, 2023
|
|
Job ended without warning
|
|
0
|
349
|
September 8, 2023
|
|
Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6
|
|
3
|
487
|
August 22, 2023
|