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Re^2: MRCI

Maksim Shundalau
m.shundalau@gmail.com


Dear Alex,

Here is the complete input file. The CASSCF energies for this and other points are quite close to the Molpro ones. But the MRCI energies are very far from them.

Best Regards,
Maksim.



On Wed Oct 29 '14 5:07pm, Alex Granovsky wrote
----------------------------------------------
>Dear Maksim,

>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

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