[molpro-user] NPA Analysis in MOLPRO 2008

Dr. John S. Sears john.sears at chemistry.gatech.edu
Mon Jan 19 16:28:26 GMT 2009

Molpro community,I am hoping/attempting to perform NPA analysis using the
interface to NBO 5.0 now available in Molpro. I would like to compute NPA
charges using densities not only from RHF/RKS but also from correlated
methods such as MP2 and QCISD(T), however there does not appear to be any
way to get the NBO interface  to read the effective density matrix from MP2
or QCISD(T). Is there any way to do this with the new NBO interface?

Any help/advice will be greatly appreciated.


Dr. John S. Sears
Post-doctoral Research Associate
Center for Organic Photonics and Electronics
Center for Computational Molecular Science and Technology
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
john.sears at chemistry.gatech.edu
Phone: (678)389-9412
Fax: (404)894-7452
Office: MS&E 4202
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090119/3c77edaa/attachment.html>

More information about the Molpro-user mailing list