Difference between revisions of "Solution LAB2 guanine 2"
Jump to navigation
Jump to search
(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...") |
(→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 | ||
| + | |||
| + | > grep "highest occupied, lowest unoccupied level" | ||
| + | |||
| + | ==Step 2== | ||
Revision as of 16:36, 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"