MP2 density in gaussian cube format


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Just Got Here
12:07:15 PM PDT - Mon, Jul 7th 2014
Quote:Mernst Jul 7th 12:00 pm
Can you provide your Firefly input? I think it should work in GAMESS-US, and would help to diagnose differences.


Here it is:

$CONTRL COORD=UNIQUE RUNTYP=ENERGY MPLEVL=2 EXETYP=RUN $END

$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 NFFUNC=0 DIFFSP=0 DIFFS=0 $END

$GUESS GUESS=HUCKEL $END

$LOCAL FCORE=1 $END

$ELDENS IEDEN=1 WHERE=CUBE $END

$ELPOT IEPOT=1 WHERE=CUBE $END

$PDC PTSEL=CONNOLLY $END

$CUBE CUBE=1

NXCUBE=80 NYCUBE=80 NZCUBE=80   

X0CUBE=-6.122713 Y0CUBE=-6.122713 Z0CUBE=-6.122713   

XINCUB=0.151178 YINCUB=0.151178 ZINCUB=0.151178 

$END

$SYSTEM TIMLIM=10000 MWORDS=80 FASTF=.T. WSCTL=.T.

$END

$DATA
Water
C1
O    8.0 0.000000    0.000000    0.000000

H    1.0 0.756950    0.585880    0.000000

H    1.0 -0.756950    0.585880    0.000000

$END