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generating spin density plot

Mike
rose@chemistry.ucsc.edu


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.


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