|
About the Geometry Optimization category
|
|
1
|
835
|
December 1, 2023
|
|
Freezing Cartesian Errors
|
|
3
|
104
|
April 24, 2026
|
|
IRC optimization fails with "Math Domain Error"
|
|
3
|
257
|
June 18, 2025
|
|
No exception thrown at unconverged geometry opt (geomeTRIC)
|
|
2
|
69
|
May 20, 2025
|
|
Failing convergence of Flexible Molecule - Back transformation failed
|
|
0
|
105
|
May 16, 2025
|
|
Does Freeze Core also impact full La-group shells?
|
|
2
|
143
|
May 11, 2025
|
|
Psi4 "killed" during execution if too many basis/cartesian functions
|
|
0
|
73
|
April 15, 2025
|
|
Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
|
|
3
|
528
|
March 1, 2025
|
|
Challenges in Locating the Transition State for Meisenheimer Complex Formation in the SNAr Reaction of 4-Chloropyridine with Azide Anion
|
|
0
|
61
|
February 14, 2025
|
|
UnboundLocalError for geometry optimization of Li4 with python module psi4
|
|
2
|
79
|
February 3, 2025
|
|
Optimizing a P4 molecule causes error "local variable 'errors'..."
|
|
1
|
98
|
December 12, 2024
|
|
Unrecognized point group bits with a custom functional (CASE21)
|
|
0
|
59
|
December 7, 2024
|
|
Installtion of PSI4 Psi4conda-1.9.1-py38-Linux-x86_64.sh
|
|
0
|
92
|
October 21, 2024
|
|
Optimization for intermidiate of NAS reaction
|
|
3
|
96
|
September 7, 2024
|
|
Psi4 mol matrix having same geometry coordinates for all atoms
|
|
4
|
114
|
October 28, 2024
|
|
Energy is Converged, but RMS Convergence Seems 'Stuck'
|
|
16
|
745
|
June 20, 2024
|
|
Convergence errors during dihedral scan
|
|
5
|
239
|
June 20, 2024
|
|
CBS optimization didn't converge and we got imaginary frequencies
|
|
6
|
270
|
June 19, 2024
|
|
Incorrect optimized structures
|
|
5
|
228
|
May 29, 2024
|
|
Optimize With Distance Constraint
|
|
3
|
235
|
May 1, 2024
|
|
Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
|
|
6
|
406
|
March 12, 2024
|
|
Constrained geometry optimization - completely fixing cartesian xyz coordinates
|
|
1
|
358
|
December 9, 2023
|
|
Excited state geometry optimization
|
|
2
|
357
|
November 16, 2023
|
|
Change the point group when sulfur hexafluoride is optimized
|
|
4
|
413
|
October 9, 2023
|
|
Maximum Dynamic Level Reached for Certain Conformers
|
|
2
|
635
|
September 25, 2023
|
|
Job ends with error "timed out after 30 seconds"
|
|
0
|
353
|
September 8, 2023
|
|
Job ended without warning
|
|
0
|
335
|
September 8, 2023
|
|
Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6
|
|
3
|
461
|
August 22, 2023
|
|
Specifying UHF is ignored in PsiAPI
|
|
1
|
367
|
August 10, 2023
|
|
Regarding g_convergence in optimisation
|
|
1
|
311
|
June 26, 2023
|