[molpro-user] NBO analysis failure

Ulises Miranda ulimirandone at gmail.com
Fri Aug 28 04:01:44 BST 2009


Hello, dear MOLPRO staff.
I tried to run a NBO calculation with MOLPRO 2008.1 for a transition metal
dimer but I get an error.
First I have a MCSCF input and then:

!
ci;
occ,9,4,4,1,9,4,4,1;
core,5,2,2,,5,2,2,;
orbital,2140.2;
wf,42,8,4;
maxiter,955,9000;
dm,3200.2;
natorb,3200.2,5;
!pop;density,record=3200.2,state=1.8;individual;
nbo,level=2,keep_wbi=1;
!
---

The error I get is:

Program * Natural Orbitals         Author:  R. Mata

 ? Error
 ? Symmetry not implemented
 ? The problem occurs in molnbo

I am using the cc-pV5Z basis set, I do not know if this can be a problem.
Thank you in advance.

Ulises Miranda
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