scissor_operator
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision | ||
|
scissor_operator [2011/12/05 10:11] prokop |
scissor_operator [2011/12/06 13:19] |
||
|---|---|---|---|
| Line 1: | Line 1: | ||
| - | ====== Scissor operator ====== | ||
| - | (by Enrique) | ||
| - | |||
| - | Scisor operator computation is composed from 3 steps | ||
| - | - Export molecular orbitals coefficients from free standing molecule SCF by setting iwrtcdcoefs = 1 | ||
| - | - set koopmans shifts for orbitals of molecule (file koopman_shift) | ||
| - | - run SCF of molecule on electrodes with gap correction on (igap = 3) | ||
| - | |||
| - | ===== Free molecule computation ===== | ||
| - | |||
| - | As example you can use fireball.in like this | ||
| - | |||
| - | <code> | ||
| - | &OPTION | ||
| - | basisfile = freemol.bas | ||
| - | lvsfile = cel.lvs | ||
| - | icluster = 0 | ||
| - | nstepf = 1 | ||
| - | sigmatol = 0.000001 | ||
| - | max_scf_iterations = 100 | ||
| - | iqout = 0 | ||
| - | ifixcharge = 0 | ||
| - | &END | ||
| - | |||
| - | &OUTPUT | ||
| - | iwrtcdcoefs = 1 | ||
| - | &END | ||
| - | </code> | ||
| - | |||
scissor_operator.txt ยท Last modified: 2011/12/06 13:19 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
