Geometry Optimization
Topic | Replies | Views | Activity | |
---|---|---|---|---|
Methyl radical Geometry optimization
|
![]() ![]() ![]() ![]() |
8 | 2261 | August 22, 2021 |
How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
|
![]() ![]() ![]() |
3 | 452 | April 27, 2021 |
Convergence Error
|
![]() ![]() ![]() |
3 | 1121 | April 3, 2021 |
Using engine='geometric'
|
![]() ![]() ![]() |
5 | 768 | March 13, 2021 |
Dipole is being calculated wrongly
|
![]() ![]() ![]() ![]() |
5 | 601 | January 27, 2021 |
Optimization calculation hangs
|
![]() ![]() |
3 | 816 | September 24, 2020 |
Using Psi4 as an external optimizer
|
![]() ![]() ![]() ![]() |
13 | 1144 | July 19, 2020 |
Optimization of methnae
|
![]() ![]() ![]() |
8 | 809 | July 6, 2020 |
Problems with geometry convergence in dihedral scan
|
![]() ![]() ![]() ![]() |
11 | 2106 | June 11, 2020 |
Frozen bond+bend
|
![]() ![]() |
1 | 748 | February 10, 2020 |
Singlet carbene geometry opt
|
![]() ![]() |
6 | 641 | February 10, 2020 |
DF-MP2 produces error for non-covalent interaction
|
![]() ![]() ![]() ![]() ![]() |
5 | 854 | April 4, 2020 |
Does CCSD and CCSD(T) run in multi-thread mode?
|
![]() ![]() |
2 | 1437 | December 5, 2019 |