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Re: XMCQDPT calculation on firefly

Alex Granovsky
gran@classic.chem.msu.su


Hi,

the problem is with NEL and MULT keywords. Many years ago, it was possible
to input them in $mcqdpt and $xmcqdpt groups. Since then, they were
removed from the list of valid keywords and are computed automatically.
You need to remove them from namelist. Moreover, it is usually not
necessary to input NMOFZC, NMODOC, and NMOACT as program computes
defaults based on your $det or $drt groups as well as chemical core count.  

Hope this helps.

Kind regards,
Alex Granovsky



On Mon Nov 14 '11 3:26pm, makhyoun wrote
----------------------------------------
>Dear users:

>It seems that the program does not recognize the keywords in the $XMCODPT group although the keywords are taken

>from the documentation of firefly .  I do not know what is wrong ?.
>
>
>
>
>$XMCQDPT NEL=42 MULT=1 NMOACT=24 NMOFZC=6 ISTSYM=1 $END
>
>
>MM
>

[ This message was edited on Tue Nov 15 '11 at 3:06pm by the author ]


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