Difference between revisions of "Solution LAB2 guanine 3"
Jump to navigation
Jump to search
(Created page with "* Back to the previous page: Electronic properties of isolated molecules#Exercise3 When dealing with cation pay attention to tot_charge nspin tot_magnetization") |
|||
| Line 1: | Line 1: | ||
* Back to the previous page: [[Electronic properties of isolated molecules#Exercise3]] | * Back to the previous page: [[Electronic properties of isolated molecules#Exercise3]] | ||
| − | + | For calculation of E(N-1): | |
| − | + | tot_charge=+1 !charged system | |
| + | consider to use the option: | ||
| + | assume_isolated="mt" | ||
| + | |||
| + | |||
nspin | nspin | ||
tot_magnetization | tot_magnetization | ||
Revision as of 22:21, 18 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise3
For calculation of E(N-1):
tot_charge=+1 !charged system
consider to use the option:
assume_isolated="mt"
nspin tot_magnetization