|
Optimisation followed with dimer trajectory
|
|
10
|
426
|
July 4, 2023
|
|
SIGSEGV, segmentation fault occured during transition state search
|
|
5
|
585
|
May 1, 2023
|
|
Issues with IRC calculations following a frequency calculations
|
|
8
|
702
|
April 11, 2023
|
|
Indexing at 0 or 1 for GeomeTRIC integration
|
|
2
|
326
|
March 30, 2023
|
|
Psi4 cartesian coordinates precision from same starting point geometry
|
|
10
|
455
|
March 16, 2023
|
|
"Maximum dynamic_level reached"
|
|
7
|
1576
|
February 27, 2023
|
|
Convergence error caught: Could not converge geometry optimization in 500 iterations
|
|
15
|
1075
|
January 13, 2023
|
|
Starting new run from previous step
|
|
4
|
397
|
September 20, 2022
|
|
Using Psi4 for excited state optimization with root following
|
|
7
|
823
|
September 9, 2022
|
|
Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
|
|
3
|
757
|
June 2, 2022
|
|
Proper use of 'cart_hess_read' option in OPTKING
|
|
5
|
583
|
May 25, 2022
|
|
Forrtl: error (76): Abort trap signal
|
|
5
|
1662
|
July 15, 2022
|
|
Optking skips atoms in linear angles
|
|
5
|
558
|
April 8, 2022
|
|
Convergence Problems for System of Several Small Fragments
|
|
4
|
700
|
August 23, 2021
|
|
Molecule from file in optking
|
|
2
|
843
|
July 29, 2021
|
|
Reuse calculated frequencies IRC
|
|
4
|
911
|
September 6, 2021
|
|
Methyl radical Geometry optimization
|
|
8
|
2675
|
August 22, 2021
|
|
How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
|
|
3
|
550
|
April 27, 2021
|
|
Convergence Error
|
|
3
|
1527
|
April 3, 2021
|
|
Using engine='geometric'
|
|
5
|
1000
|
March 13, 2021
|
|
Dipole is being calculated wrongly
|
|
5
|
753
|
January 27, 2021
|
|
Optimization calculation hangs
|
|
3
|
1006
|
September 24, 2020
|
|
Using Psi4 as an external optimizer
|
|
13
|
1446
|
July 19, 2020
|
|
Optimization of methnae
|
|
8
|
1017
|
July 6, 2020
|
|
Problems with geometry convergence in dihedral scan
|
|
11
|
2742
|
June 11, 2020
|
|
Frozen bond+bend
|
|
1
|
915
|
February 10, 2020
|
|
Singlet carbene geometry opt
|
|
6
|
768
|
February 10, 2020
|
|
DF-MP2 produces error for non-covalent interaction
|
|
5
|
1039
|
April 4, 2020
|
|
Does CCSD and CCSD(T) run in multi-thread mode?
|
|
2
|
1573
|
December 5, 2019
|