[molpro-user] NBO and ECPs

Tim Wright Tim.Wright at nottingham.ac.uk
Fri Apr 24 09:49:35 BST 2009

Has anyone tried using ECPs with the NBO program in Molpro2008?  For the
systems we have tried, we get errors - of two types!

The first error gives the message below:

Program * Natural Orbitals         Author:  R. Mata
Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL
(state 1.1)
 ? Error
 ? ECP not implemented
 ? The problem occurs in select_nmb

Even though the nuclear charge suggests the correct ECP *is* picked up
earlier on.

The second error message (for a different system) is:

 ? Error
 ? Unnable to find core orbitals
 ? The problem occurs in nbo_core

Any help on this would be appreciated.

Tim Wright

Timothy G. Wright
Professor of Physical and Theoretical Chemistry,
School of Chemistry,
University Park,
University of Nottingham,
+44 115 84 67076
Tim.Wright at nottingham.ac.uk

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