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machakann/alanine.inp

Created September 15, 2018 13:10
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Alanine - Single Point Energy - CCSD(T)/6-311G
Raw
alanine.inp
$CONTRL SCFTYP=RHF RUNTYP=ENERGY CCTYP=CCSD(T) MAXIT=50 MULT=1 NZVAR=33 $END
$SYSTEM TIMLIM=525600 MWORDS=100 MEMDDI=100 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$SCF DIRSCF=.TRUE. $END
$ZMAT DLC=.TRUE. AUTO=.TRUE. $END
$DATA
Alanine
C1
H 1.0 0.38827 1.48218 -0.22171
C 6.0 0.32693 0.39806 0.04886
N 7.0 1.72377 -0.07150 0.19447
H 1.0 2.19400 -0.01371 -0.68341
H 1.0 1.74095 -1.01472 0.52154
C 6.0 -0.42619 0.24516 1.36566
H 1.0 -1.44035 0.65848 1.28859
H 1.0 0.08571 0.77929 2.17737
H 1.0 -0.51974 -0.80598 1.67183
C 6.0 -0.43616 -0.33648 -1.04972
O 8.0 -0.20804 -1.43127 -1.53347
O 8.0 -1.50248 0.32080 -1.55640
H 1.0 -1.92667 -0.21031 -2.22361
$END
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