Solution LAB2 guanine 3: Difference between revisions
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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" |
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* 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 20:21, 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