Subject: CCL: negative eigen value for virtual orbital reg
Date: Sun, 21 Mar 2010 11:44:33 +0530 (IST)
Hello
To be sure for minimization just do
frequency calc. If all is positive and in a decreasing manner. If you have a
metal in your system then try other multiplicity than 1. I hope you will solve
your problem. Have a nice day
Correspondence Address
Dr. Syed Farhan Ahmad Pasha
--- On Sun, 21/3/10, Rajagopala Reddy
Seelam rajagopalaseelam^^^gmail.com <owner-chemistry#,#ccl.net>
wrote:
From: Rajagopala Reddy Seelam
rajagopalaseelam^^^gmail.com <owner-chemistry#,#ccl.net> Subject: CCL:
negative eigen value for virtual orbital reg To: "Pasha, Frahan Ahmad "
<pashafa#,#yahoo.co.in> Date: Sunday, 21 March, 2010, 9:09
AM
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
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