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Maksim Shundalau

m.shundalau@gmail.com

Dear Alex,

Here are my explanations:

1) OK

2) Yes, I plan to compute excited states (at any rate 5 singlet states including ground state and 2 doubly degenerate states, and 5 triplet states including 2 doubly degenerate states; total 14 states) with state averaging procedure.

3) Since in that time I had a computer with a small memory (approx. 100 MWords). With next=50 I get approximately the same results.

4) 8

5) Since I plan to compute some excited states of different symmetry with state average procedure.

Best Regards,

Maksim.

On Thu Nov 6 '14 1:25pm, Alex Granovsky wrote

---------------------------------------------

>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,

>>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

Thu Nov 6 '14 11:34pm

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