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Re^2: Problem with CI calculations

Maksim Shundalau
m.shundalau@gmail.com


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.


On Mon May 12 '14 2:06am, Alex Granovsky wrote
----------------------------------------------
>Dear Maksim,

>what is the version of Firefly you are using?

>Kind regards,
>Alex Granovsky
>
>
>On Sun May 11 '14 11:40am, Maksim Shundalau wrote
>-------------------------------------------------
>>Dear colleagues,
>>I have a problem with CI calculations: with options cityp=guga (in $contrl), iexcit=2 (in $cidrt) and nstate=2, 3, etñ. (in $gugdia) I get in output file next message:

>>  MXMPRV .GT. MXGUES IN EDGUES IN GUGDGA.SRC
>>  MXMPRV IS THE MAXIMUM NO. OF VECTORS TO SIMULTANEOUSLY IMPROVE
>>  MXGUES IS THE MAXIMUM NUMBER OF INITIAL GUESS BASIS VECTORS
>>  MXMPRV IS 2
>>  MXGUES IS 1
>> EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun May 11 11:24:57 2014

>>Could you explain how to solve this problem?


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