CCL: negative eigen value for virtual orbital reg
- From: "Rajagopala Reddy Seelam"
<rajagopalaseelam*gmail.com>
- Subject: CCL: negative eigen value for virtual orbital reg
- Date: Sat, 20 Mar 2010 23:39:06 -0400
Sent to CCL by: "Rajagopala Reddy Seelam"
[rajagopalaseelam(~)gmail.com]
Dear CCL members,
Can a virtual(unoccupied) orbital have negative eigen value.Generally occupied
orbitals have negative eigen value and unoccupied orbitals have positive eigen
values.If we get any negative eigen values for unoccupied orbitals was that
mean optimization not done correctly.Can any one of you please clarify my
doubt.
Thank you so much
Regards,
Rajagopala Reddy