PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

at present, there is no parallel MP2 gradient code in the PC GAMESS.
Note, parallel MP2 properties are supported. We are working on
brand new, low memory demand, efficient highly scalable
parallel MP2 gradient code. Most likely, it will become available
in the beta versions of the forthcoming PC GAMESS v. 7.1 and
will be included into the final release of the PC GAMESS v. 7.1

On Mon Jun 5 '06, Alex Kargovsky wrote
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>Dear PC GAMESS users!

>Is it possible to perform parallel mp2 gradient calculations in PC GAMESS?
>Then I try to do these calculation type, I get this:

>PARALLEL MP2 GRADIENT IS VERBOTEN

>Here a my input:
> $CONTRL d5=.t. MAXIT=100 SCFTYP=rhf mplevl=2 RUNTYP=optimize COORD=UNIQUE $END
> $SYSTEM MWORDS=105 timlim=6000 $END
> $scf dirscf=.t. fdiff=.f. $end
> $STATPT OPTTOL=0.00001 NSTEP=500 hssend=.t. $END
> $force nvib=2 $end
> $data
>...

>Thanks in advance