Difference between revisions of "Solution LAB2 guanine 2"
Jump to navigation
Jump to search
(→Step 1) |
(→Step 1) |
||
| Line 4: | Line 4: | ||
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 16:37, 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"