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Simulation of Ag nanocluster.

pratim
protimster@gmail.com


Hello Users and experts,

I am a newbie in this world. I am trying to find whether some of silver nanocluster conformations are thermodynamically stable or not. Could you help me to find whether I have provided the correct functions. The inp file is as follows

! Ag3 molecule
$CONTRL COORD=CART EXETYP=CHECK $END
$CONTRL SCFTYP=RHF DFTTYP=B3LYP RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=100000 MEMORY=10000000 $END
! $BASIS  GBASIS=N31G NGAUSS=4 NDFUNC=1 POLAR=POPN311 $END
$BASIS  GBASIS=STO NGAUSS=2 NDFUNC=1 POLAR=POPN311 $END
! $STATPT HSSEND=.T. NPRT=-2 NSTEP=100 OPTTOL=0.0001 $END
$STATPT HSSEND=.T. NPRT=-2 NSTEP=500 OPTTOL=0.1 $END
$FORCE NVIB=2 VIBSIZ=0.005 $END

$DATA

Cnv 2

Ag    47.0     -0.4107000000    2.7633000000    0.0000000000
Ag    47.0     -2.1489000000    0.3304000000    0.0000000000
Ag    47.0      0.8270000000    0.0414000000    0.0000000000
$END

The error which is coming is attached in the file, ag3.out

This message contains the 7 kb attachment
[ Ag3.out ] The output file


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