Solution LAB2 guanine 3: Difference between revisions
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* Back to the previous page: [[Electronic properties of isolated molecules# | * Back to the previous page: [[Electronic properties of isolated molecules#Exercise 3]] | ||
For calculation of E(N-1): | For calculation of E(N-1): | ||
Revision as of 20:27, 18 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise 3
For calculation of E(N-1):
tot_charge=+1 !charged system
consider to use the option:
assume_isolated="mt"
Note, now we have unpaired electrons:
nspin=2
we need to set a total magnetisation:
tot_magnetization=1