Michal Krompiec
michal.krompiec@merckgroup.com
$CONTRL SCFTYP=MCSCF RUNTYP=ENERGY MAXIT=600
COORD=UNIQUE D5=.TRUE. UNITS=ANGS NZVAR=0
INTTYP=HONDO mplevl=2 $END
$trans dirtrf=.t. mptran=2 mode=0 $end
$mcqfit $end
$XMCQDPT ri=.t. EDSHFT=0.02 $end
$rimp2 ALTTRF(1)=1,1,1,1 $end
$DET
NACT=4 NELS=4 NSTATE=2 NCORE=378
$END
$MCSCF
CISTEP=ALDET SOSCF=.T.
canonc=.t. iforb=.t.
$END
$SYSTEM MWORDS=250 TIMLIM=120000 MXIOB(1)=10240,1024 $END
$BASIS EXTFIL=.t. GBASIS=TZVP $END
$guess guess=moread norb=400 $end
$SCF SOSCF=.f. DIIS=.t. DIRSCF=.t. MAXDII=600
FDIFF=.f. $END
$INTGRL QFMM=.f. SCHWRZ=.TRUE. $END
Thanks,
Michal