[molpro-user] NBO problem

Attila Bende attlbende at gmail.com
Thu Oct 8 08:20:23 BST 2009

Dear Molpro Users!

I would appreciate if somebody could help me explaining why I got the
following error when I perform NBO calculations using CASSCF
 GLOBAL ERROR fehler on processor   0

  Largest deviation in NLMO Density Matrix:   0.71288E-01

  Number of rotations :   28383

  Number of single rotations :   28143
 ? Error
 ? NLMO Diagonalization failed - corrupted Density
 ? The problem occurs in nlmo_transform

How, I can solve it?
Can be used the NBO module for excited states, considering the CASSCF method?

With grateful thanks

Dr. Bende Attila (PhD)
Senior Researcher III

National Institute of R&D of Isotopic and Molecular Technology
Str. Donath nr.71-103, C.P.700
Cluj-Napoca, R-400293, Romania
Phone:+40-264-584037, ext. 216, Fax: +40-264-420042
e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html

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