|
About the Geometry Optimization category
|
|
1
|
662
|
December 1, 2023
|
|
Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
|
|
5
|
193
|
March 12, 2024
|
|
Constrained geometry optimization - completely fixing cartesian xyz coordinates
|
|
1
|
238
|
December 9, 2023
|
|
Excited state geometry optimization
|
|
2
|
223
|
November 16, 2023
|
|
Change the point group when sulfur hexafluoride is optimized
|
|
4
|
294
|
October 9, 2023
|
|
Maximum Dynamic Level Reached for Certain Conformers
|
|
2
|
375
|
September 25, 2023
|
|
Job ends with error "timed out after 30 seconds"
|
|
0
|
249
|
September 8, 2023
|
|
Job ended without warning
|
|
0
|
256
|
September 8, 2023
|
|
Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6
|
|
3
|
273
|
August 22, 2023
|
|
Specifying UHF is ignored in PsiAPI
|
|
1
|
206
|
August 10, 2023
|
|
Regarding g_convergence in optimisation
|
|
1
|
219
|
June 26, 2023
|
|
Psi4 doesn't run the optimization
|
|
2
|
411
|
June 19, 2023
|
|
Geometry optimization
|
|
2
|
341
|
June 6, 2023
|
|
Convergence problem
|
|
1
|
253
|
May 23, 2023
|
|
Optimisation followed with dimer trajectory
|
|
10
|
319
|
July 4, 2023
|
|
SIGSEGV, segmentation fault occured during transition state search
|
|
5
|
431
|
May 1, 2023
|
|
Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
|
|
2
|
335
|
April 15, 2023
|
|
Issues with IRC calculations following a frequency calculations
|
|
8
|
465
|
April 11, 2023
|
|
Indexing at 0 or 1 for GeomeTRIC integration
|
|
2
|
255
|
March 30, 2023
|
|
Psi4 cartesian coordinates precision from same starting point geometry
|
|
10
|
334
|
March 16, 2023
|
|
"Maximum dynamic_level reached"
|
|
7
|
1145
|
February 27, 2023
|
|
Convergence error caught: Could not converge geometry optimization in 500 iterations
|
|
15
|
725
|
January 13, 2023
|
|
Starting new run from previous step
|
|
4
|
338
|
September 20, 2022
|
|
Using Psi4 for excited state optimization with root following
|
|
7
|
666
|
September 9, 2022
|
|
Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
|
|
3
|
671
|
June 2, 2022
|
|
Proper use of 'cart_hess_read' option in OPTKING
|
|
5
|
494
|
May 25, 2022
|
|
Forrtl: error (76): Abort trap signal
|
|
5
|
1289
|
July 15, 2022
|
|
Optking skips atoms in linear angles
|
|
5
|
447
|
April 8, 2022
|
|
Convergence Problems for System of Several Small Fragments
|
|
4
|
586
|
August 23, 2021
|
|
Molecule from file in optking
|
|
2
|
717
|
July 29, 2021
|