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Re^3: MRCI

Alex Granovsky

Dear Maksim,

I have several questions related to your input file. I hope your answer help me to help you.

1) I guess the basis set you are using is spherical, (i.e., not  Cartesian), is it? You should use d5 option if so.

2) Why do you use CAS(2e,10o)? It seems CAS(2e,5o) is enough.
Moreover, CAS(2e,10o) is extremely ill-defined as orbital
populations for five orbitals are very close to 0.0 Do you plan to
compute excited states as well? It would be a good idea to include
them into state averaging procedure if so.

3) Why do you restrict SOCI by only 20 external orbitals?

4) What is the number of core orbitals when running with molpro?
With Firefly, it is 8. Check if it the same with molpro.

5) Why do not you use molecular symmetry in the job?

Kind regards,
Alex Granovsky

On Mon Nov 3 '14 3:58pm, Maksim Shundalau wrote
>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,
>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
>>> $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
>>>Cnv 2

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

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