[molpro-user] Matching error

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Sat Dec 11 06:33:42 GMT 2004

Daniel, I'm afraid that the CI program is not smart enough to gracefully and
informatively trap the fact that there is only one electron. I hope you agree
that it has to fail somehow: if there is only one electron, it is impossible to
make doubly excited configurations.

Peter Knowles

Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Cardiff CF10 3TB, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email: KnowlesPJ at Cardiff.ac.uk Web: http://www.cf.ac.uk/chemy

>>> Daniel Brue <brue at nhn.ou.edu> 11-Dec-04 2:32:57 am >>>
Hello All,

I am trying to run a CI calculation but I repeatedly get the following 

--  Coulomb and exchange operators available. No transformation done.
  MATCHING ERROR IN ICLIST, ISHELL,IR:                     1

My input file is as follows:

***, H




This input was an attempt to run as simple of a CI calculation as 
possible, but I still got this error.

I am running this on a dual Xeon system with RHEL 3.0 and Intel's MKL 
libraries version 7.0. I compiled Molpro with the -i8 option using IFC 
v. 8.0, and all of the tests ran successfully, but I don't understand 
what is different about this situation.

When trying to run this file standard error reports a segmentation 
fault. The output is as follows:

Received signal 11 Segmentation violation
forrtl: info: Fortran error message number is 40.
forrtl: warning: Could not open message catalog: ifcore_msg.cat.
forrtl: info: Check environment variable NLSPATH and protection of 

I have found nothing in the manual that lends any insight to this error 
and could not find any reference to ICLIST, ISHELL, or IR. Any help 
would be appreicated.


Daniel A. Brue
Department of Physics and Astronomy
University of Oklahoma
440 W. Brooks St.
Norman, Oklahoma 73019
brue at nhn.ou.edu 

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