PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

try to search for $cube group in the punch file. If you are using gOpenMol, use gamess2plt utility to convert text $cube groups of PUNCH to binary gOpenMol format.

Best regards,
Alex Granovsky


On Fri Feb 1 '08, Mike wrote
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>I have difficulty to generate a spin density plot using "cube" command. Is the final spin density mesh in the output, PUNCH, or separate "cube" file? I can't find it to open in gOpenMol or MacMolPlt. My input file starts like this....

> $CONTRL SCFTYP=UHF RUNTYP=ENERGY D5=.TRUE. $END
> $CONTRL MAXIT=240 ICHARG=-1 MULT=4 DFTTYP=PW91 $END
> $SYSTEM TIMLIM=4800 MEMORY=80000000 AOINTS=DIST $END
> $BASIS GBASIS=TZV NDFUNC=1 NPFUNC=1 $END
> $ELDENS SPIND=.T. $END
> $CUBE CUBE=.T. MESH=MEDIUM $END
> $P2P P2P=.T. DLB=.T. MXBUF=2048 $END
> $GUESS GUESS=MOREAD NORB=575 $END
> $DATA

>any help is greatly appreciated.
>