Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re^4: Problem with CI calculations

Maksim Shundalau
m.shundalau@gmail.com

On Tue May 20 '14 12:18pm, Pedro Silva wrote
--------------------------------------------
Dear Pedro,
When I use all-electron basis set, it works. Consequently, the problem is in ECP.
M.Sh.

>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.
>>
>>

[ Previous ] [ Next ] [ Index ]           Fri May 23 '14 10:53pm
[ Reply ] [ Edit ] [ Delete ]           This message read 718 times