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Re^3: Problem with CI calculations

Pedro Silva
pedros@ufp.edu.pt


Dear Maksim,

Please provide your input file for diagnostic (without coordinates/ECP, if you would prefer).

Pedro S.



PS: this list is dedicated to Firefly, not Gamess(US). Although a large part of Gamess US capabilities/syntax is included in Firefly, you may have more chances of getting a correct answer in the Gamess list.

>Dear Alex,
>1) I'm using GAMESS VERSION = 24 MAR 2007 (R6) for Windows and GAMESS VERSION = 12 JAN 2009 (R3) for Linux.
>2) I have already solved this problem, but ...
>3) I have a new problem with CI calculations: with using ECP basis set for neutral molecule I get a message, for example:

> *** ERROR *** INCONSISTENT CHARGE/MULTIPLICITY
> $CONTRL GAVE ICHARG= 0 MULT= 1
> $DRT IMPLIES ICHARG= -38 MULT= 1

>I know, that this �related to the replacement the 38 inner electrons by pseudopotential, by I can't understand whether it's possible to make CI calculations with ECP basis set.

>Could you explain how to solve this problem?

>Thanks for your help,
>Maksim Shundalau.
>
>


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