Solution LAB2 guanine 2: Difference between revisions
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To calculate HOMO and LUMO level perform an scf and next an nscf calculation adding empty states (e.g. nbnd = 36) | To calculate HOMO and LUMO level perform an scf and next an nscf calculation adding empty states (e.g. nbnd = 36) | ||
Then you can inspect the eigenvalues or | Then you can inspect the eigenvalues or: | ||
> grep "highest occupied, lowest unoccupied level" | > grep "highest occupied, lowest unoccupied level" | ||
==Step 2== | ==Step 2== | ||
Revision as of 14:37, 18 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise2
Step 1
To calculate HOMO and LUMO level perform an scf and next an nscf calculation adding empty states (e.g. nbnd = 36) Then you can inspect the eigenvalues or:
> grep "highest occupied, lowest unoccupied level"