Subject: Re: CCL:G:Probl. with CASSCF: Where are the CSF's?

From: Wolfgang Roth <[email-masked]>
Date: Fri, 24 Jan 1997 08:46:47 +0100

>the output file of my GAUSSIAN94 CASSCF(10,9)-calculation on diatomics
>tells me, that there are 5290 configuration state functions, but it does
>not show them in detail. Instead it says:

>"NOTE: configs are not shown in a direct CI Matel calc, unless iop(43)
>eq 2"

This mean that you'll have to include IOp(5/43=2) to your G94 input
file. The output of all configurations will be about 1 MB!.

Wolfgang Roth

=W=R====================W=o=l=f=g=a=n=g==R=o=t=h=
 Heinrich-Heine-Universitaet      Krabbenburg 29
 Physikalische Chemie I              "Boverhaus"
 40225 Duesseldorf                  40723 Hilden
 Germany
=http://www-public.rz.uni-duesseldorf.de/~rothw/=

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From: Craig Wilson <[email-masked]>
Date: Fri, 24 Jan 1997 11:21:04 +0000 (GMT)

Hello,

In reply to message from  [email-masked] (Frank Schouren)
> Dear CCLers,
> I think, that i've got to change the route section of the job, but i 
> don't know how to do it. Thanks in advance for your help.
> 

To print the configs, simply add the following keyword to your route 
section:

IOP(4/43=2)

This sets the option required.

Regards,

Craig Wilson

-- 
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Dr Craig Wilson (Research Assistant)	E-Mail: [email-masked]
School of Chemistry,				
University of Bristol			Phone:  (0117) 928 9000 ext. 4711
BRISTOL, UK.
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