[molpro-user] Matching error

[Daniel Brue]

Hello All,

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


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

My input file is as follows:

***, H
memory,70,m
geometry={x,y,z;H}
basis=v5z

hf;wf,1,1,1;
mcscf;occ,8,4,4,4,4,4,4,0;wf,1,1,1;

ci;occ,8,4,4,4,4,4,4,0;wf,1,1,1;

---

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 
/usr/lib/ifcore_msg.cat.

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.

Thanks,
Daniel



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