Solution LAB2 guanine 3: Difference between revisions
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| Line 5: | Line 5: | ||
consider to use the option: | consider to use the option: | ||
assume_isolated="mt" | assume_isolated="mt" | ||
Note, now we have unpaired electrons: | |||
nspin=2 | |||
we need to set a total magnetisation: | |||
tot_magnetization=1 | |||
Revision as of 20:23, 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"
Note, now we have unpaired electrons:
nspin=2
we need to set a total magnetisation:
tot_magnetization=1