Difference between revisions of "Solution LAB2 guanine 3"
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For calculation of E(N-1) we need to set the following flags in the &SYSTEM namelist: | For calculation of E(N-1) we need to set the following flags in the &SYSTEM namelist: | ||
| − | nspin=2 | + | nspin=2 ! Note, now we have unpaired electrons: |
| − | tot_charge=+1 | + | tot_charge=+1 ! charged system |
tot_magnetization=1 ! we need to set a total magnetisation | tot_magnetization=1 ! we need to set a total magnetisation | ||
Also, the following option needs to be used for charged systems : | Also, the following option needs to be used for charged systems : | ||
assume_isolated="mt" | assume_isolated="mt" | ||
Revision as of 11:52, 26 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise 3
For calculation of E(N-1) we need to set the following flags in the &SYSTEM namelist:
nspin=2 ! Note, now we have unpaired electrons: tot_charge=+1 ! charged system tot_magnetization=1 ! we need to set a total magnetisation
Also, the following option needs to be used for charged systems :
assume_isolated="mt"