[molpro-user] Matching error

[Peter Knowles]

http://www.molpro.net/info/molpro2002.6/doc/manual/node278.html states,
admittedly without much explanation, that the default action of the CI program
is to correlate the valence electrons only; so Li is also a one-electron system
from this point of view.

Peter

--
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 8:36:22 am >>>
Dr. Knowles, Thank you very much for your response and also thanks to 
others who have responded. This is a very good point, I have 
oversimplified here. However, I get the same error exactly if I replace 
hydrogen with lithium and set the wf cards to read wf,3,1,1, so it seems 
independent of the number of electrons.

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/ 



Peter Knowles wrote:
> 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 
> 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/ 
> 
>