Ec/output/CRCC23/thiophene.inp

275 lines
9.2 KiB
Plaintext

$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
MAXIT=100
ISPHER=1
MULT=1
ICHARG=0
MPLEVL=0
MAXIT=200
$END
$SYSTEM
MEMORY=40000000
PARALL=.FALSE.
$END
$GUESS
GUESS=HUCKEL
$END
$SCF
SOSCF=.T.
DIIS=.F.
NOCONV=.F.
SHIFT=.T.
DAMP=.T.
RSTRCT=.F.
$END
$DATA
title
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$END