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Re^5: MRCI

Alex Granovsky
gran@classic.chem.msu.su


Dear Maksim,

I first computed MP2 natural orbitals, then converged CASSCF,
then computed SOCI energy. Attached please find the input and
output files. Hope this helps.

Kind regards,
Alex Granovsky


On Thu Nov 6 '14 11:34pm, Maksim Shundalau wrote
------------------------------------------------
>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

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