Subject: ROHF and SCRF in G98

From: Helene BOLVIN <[email-masked]>
Date: Tue, 14 Nov 2000 13:19:33 +0100

Hallo everybody,

I try to do some geometry optimization of open-shell molecules in
solvent.
The geometry optimization of the coresponding closed-shell molecules are
without any problem, and the geometry optimization of the open-shell
molecule without solvent runs without any problem as well.
But I seems there is a problem in the calculation of the gradient when
both ROHF and   scrf=(cpcm,solvent=water) are used at the same time.
I have experienced this with several molecules. The error message is 
the following:

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
 NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
 INITIALIZATION PASS

 ************************************************
 ** ERROR IN INITNF. NUMBER OF VARIABLES (  0) **
 **   INCORRECT (SHOULD BE BETWEEN 1 AND 50)   **
 ************************************************

Has someone an idea about what I have to do?

Thanks in advance

Helene BOLVIN

-- 
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Hélène BOLVIN
Institutt for kjemi                    tlf: (+47) 77 64 40 61 
Universitetet i Tromsø                  fax: (+47) 77 64 47 37
N-9037 TROMSØ
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