[Pw_forum] Question on bond overlap population calculation
vu ongphuong
ongphuongvu at yahoo.com
Mon Apr 23 03:24:23 CEST 2007
Dear users,
Bond overlap population is defined as a measure of the shared electron density between 2 atoms. I find no PWSCF-examples calculating overlap population. My question is whether PWSCF can calculate this quantity. If yes, can someone teach me how to calculate the overlap population?
Thank you very much,
opvu
---------------------------------
Ahhh...imagining that irresistible "new car" smell?
Check outnew cars at Yahoo! Autos.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070422/71c58358/attachment.html>
More information about the users
mailing list