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MRCI

Maksim Shundalau
m.shundalau@gmail.com


Dear Firefly users,
I'm trying to reproduce with Firefly some Molpro's results. For example, for the ground state of KRb molecule in MRCI/CASSCF(2,8) approximation with Stuttgart-type small core ECP with Molpro I get R(min)=4.10 A (quite close to the experimental 4.07 A value) and good asymptotic behavior for R=20 and more A.
But with Firefly I can't get similar results. I think I do something wrong (an example is below).
Could you explain to me where I'm wrong?

Best Regards.

$CONTRL SCFTYP=mcscf RUNTYP=energy EXETYP=run MAXIT=200 MULT=1
   ecp=read COORD=zmt cityp=guga $END
$SYSTEM TIMLIM=3600 mwords=400 $END
$BASIS GBASIS=s-mdf EXTFIL=.TRUE. $END
$GUESS GUESS=moread norb=194 $END
$mcscf maxit=400 cistep=guga fors=.false. $end
$drt group=c2v nmcc=8 ndoc=1 nval=7 next=0 soci=.true.
         iSTSYM=1 mxnint=31000000 $end
$gugdia nstate=1 CVGTOL=1.0E-06 ITERMX=400 $end
$cidrt group=c2v nfzc=8 ndoc=1 nval=7 next=0 soci=.true.
         iSTSYM=1 mxnint=31000000 $end
$gugdia nstate=1 CVGTOL=1.0E-06 ITERMX=400 $end
$DATA
Title
Cnv 2

K
Rb  1    4.100000
$END
$ZMAT IZMAT(1)=1,2,1 $end
$ECP
.......
$END
$VEC
.....
$end


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