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Alex Granovsky
gran@classic.chem.msu.su

could you provide the complete input and a basis set file?

Kind regards,
Alex Granovsky


On Mon Oct 27 '14 11:15pm, Maksim Shundalau wrote
-------------------------------------------------
>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