Solution LAB2 guanine 2: Difference between revisions
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Created page with "* 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 calculatio..." |
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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 | |||
> grep "highest occupied, lowest unoccupied level" | |||
==Step 2== | |||
Revision as of 14:36, 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"