About the Geometry Optimization category
|
|
1
|
740
|
December 1, 2023
|
Does Freeze Core also impact full La-group shells?
|
|
0
|
6
|
January 21, 2025
|
Optimizing a P4 molecule causes error "local variable 'errors'..."
|
|
1
|
35
|
December 12, 2024
|
Unrecognized point group bits with a custom functional (CASE21)
|
|
0
|
19
|
December 7, 2024
|
Installtion of PSI4 Psi4conda-1.9.1-py38-Linux-x86_64.sh
|
|
0
|
30
|
October 21, 2024
|
Optimization for intermidiate of NAS reaction
|
|
3
|
48
|
September 7, 2024
|
Psi4 mol matrix having same geometry coordinates for all atoms
|
|
4
|
40
|
October 28, 2024
|
Energy is Converged, but RMS Convergence Seems 'Stuck'
|
|
16
|
434
|
June 20, 2024
|
Convergence errors during dihedral scan
|
|
5
|
120
|
June 20, 2024
|
CBS optimization didn't converge and we got imaginary frequencies
|
|
6
|
160
|
June 19, 2024
|
IRC optimization fails with "Math Domain Error"
|
|
1
|
134
|
May 31, 2024
|
Incorrect optimized structures
|
|
5
|
137
|
May 29, 2024
|
Optimize With Distance Constraint
|
|
3
|
196
|
May 1, 2024
|
Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
|
|
6
|
326
|
March 12, 2024
|
Constrained geometry optimization - completely fixing cartesian xyz coordinates
|
|
1
|
304
|
December 9, 2023
|
Excited state geometry optimization
|
|
2
|
320
|
November 16, 2023
|
Change the point group when sulfur hexafluoride is optimized
|
|
4
|
355
|
October 9, 2023
|
Maximum Dynamic Level Reached for Certain Conformers
|
|
2
|
543
|
September 25, 2023
|
Job ends with error "timed out after 30 seconds"
|
|
0
|
324
|
September 8, 2023
|
Job ended without warning
|
|
0
|
309
|
September 8, 2023
|
Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6
|
|
3
|
389
|
August 22, 2023
|
Specifying UHF is ignored in PsiAPI
|
|
1
|
308
|
August 10, 2023
|
Regarding g_convergence in optimisation
|
|
1
|
264
|
June 26, 2023
|
Psi4 doesn't run the optimization
|
|
2
|
558
|
June 19, 2023
|
Geometry optimization
|
|
2
|
433
|
June 6, 2023
|
Convergence problem
|
|
1
|
311
|
May 23, 2023
|
Optimisation followed with dimer trajectory
|
|
10
|
416
|
July 4, 2023
|
SIGSEGV, segmentation fault occured during transition state search
|
|
5
|
579
|
May 1, 2023
|
Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
|
|
2
|
432
|
April 15, 2023
|
Issues with IRC calculations following a frequency calculations
|
|
8
|
685
|
April 11, 2023
|