[Columbus] cidrtfl and parallel CI

[Hans Lischka]

Hi Andy,

you are adressing several questions at the same time. In my view the 
cidrtfl file has the same outlay independently whether it has been 
created by cidrt.x ot cidrtms.x. The sequential ciudg will work in 
either case when embedded into the correct program stream.

The combination of a multistate CI calculation with a gradient 
calculation is not supported currently! The reason is that the gradient 
is computed only for one state. Thus, I wonder how you did that calculation.

The problems you are describing below have led us to the development of 
colinp and runc. You are strongly advised to use these tools and make 
changes by hand only in exceptional cases where you are sure what can be 
done.

At the moment I can say only for the 5.9.0 version that the described 
problems will not occur if you stick to colinp/runc. I am just testing a 
newer version from Thomas, and my experience is exactly the same.

Could you explain in more detail, what you really have been doing? I 
hope that it should be possible to find out the real problem.

Best regards, Hans

Andy Young wrote:
> Hello COLUMBUS users/developers,
> I spoke with Prof. Muller at the meeting about which
> cidrtfl file should be used for the parallel CI (i.e.
> should it be from CIDRTMS.X or from CIDRT.X.)  I
> believe  that he pointed out that they should not
> differ if the same input is used.  For the two lowest
> states of a no symmetry molecule, I'm getting 2
> different cidrtfl files.  The one from CIDRT.X will
> work with the parallel CI but not with the CIGRD.X. 
> The one from CIDRTMS.X won't work with the parallel CI
> but will work with the CIGRD.X.  If I try to piece
> together a run in which the parallel CI runs with the
> cidrtfl from CIDRT.X and then the CIGRD.X runs from
> the cidrtfl from CIDRTMS.X, then I get a core dump.  
> If there are any comments or help that would be great.
>  I can post the input files and the cidrtfl files or
> email them to you on request.  I have been running
> COLUMBUS.5.9. 
> Thanks,
> Andy
> 
> 
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-- 
Hans Lischka
Institute for Theoretical Chemistry
University of Vienna
Waehringerstrasse 17
A-1090 Vienna, Austria
Tel.: +43-1-4277-52757
Fax: +43-1-4277-9527
E-mail: hans.lischka at univie.ac.at
Web: http://homepage.univie.ac.at/hans.lischka