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XMCQDPT with RI

Michal Krompiec
michal.krompiec@merckgroup.com


Hi, could anyone share an example of a calculation of transition energies using XMCQDPT with RI?
This is my first attempt but it is not working:

$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


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