Please take the example of the following. What is wrong in this file? I wish to do this calculation at MP2/aug-cc-pVDZ level. Please suggest how I can do this. also if possible please share inp file, for better understandiing.
$contrl scftyp=MP2 runtyp=eda coord=zmt $end
$system timlim=1 $end
$basis gbasis=aug-cc-pVDZ ngauss=4 $end
$guess guess=huckel $end
$morokm iatm(1)=3 $end
$lmoeda matom(1)=3,4 mcharg(1)=0,0 mmult(1)=1,1 $end
$contrl nosym=1 $end
Ssystem mwords=8 $end
$data
water-tetramer ...aug-cc-pVDZ basis set
C1
OXYGEN 8.0 1.365266070 1.368498210 0.011231922
HYDROGEN 1.0 1.506203546 0.397269454 -0.005628996
HYDROGEN 1.0 1.880475787 1.687147013 0.756946262
OXYGEN 8.0 1.368498210 -1.365266070 -0.011231922
HYDROGEN 1.0 0.397269454 -1.506203546 0.005628996
HYDROGEN 1.0 1.687147013 -1.880475787 -0.756946262
OXYGEN 8.0 -1.365266070 -1.368498210 0.011231922
HYDROGEN 1.0 -1.506203546 -0.397269454 -0.005628996
HYDROGEN 1.0 -1.880475787 -1.687147013 0.756946262
OXYGEN 8.0 -1.368498210 1.365266070 -0.011231922
HYDROGEN 1.0 -0.397269454 1.506203546 0.005628996
HYDROGEN 1.0 -1.687147013 1.880475787 -0.756946262
$END
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