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Abhineet Agarwal

agarwal.abhi93@gmail.com

Hi Alex,

Thanks for all the help and information you have provided me regarding my doubts, it helped a lot.

Regards,

Abhineet Agarwal.

On Thu Mar 12 '15 10:35pm, Alex Granovsky wrote

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

>Dear Abhineet,

>>Thanks Alex for helping me with this information.

>>One more thing, I tried out was first finding out a CI between state 1 and state 2 and then used this state to find a CI between state 2 and state 3. Do you think this could help me ?

>No, in general this would not help though you may get close to the intersection you are searching. This really depends on the topology of PESes of states 1, 2, and 3.

>Kind regards,

>Alex Granovsky

>

>

>

>

>

>

>>On Tue Mar 10 '15 3:09am, Alex Granovsky wrote

>>----------------------------------------------

>>>Hi,

>>>This will not work. CI optimization will reach a point where state 2

>>>and state 3 become quasi-degenerated and then start oscillating

>>>between points where the third state corresponds either to the

>>>diabatic state #2 or to the diabatic state #3

>>>Kind regards,

>>>Alex Granovsky

>>>

>>>

>>>On Fri Feb 27 '15 7:47am, Abhineet Agarwal wrote

>>>------------------------------------------------

>>>>Hi,

>>>>Using the current code, I had hoped to find it out using istate=1 and jstate=3 as we would be trying to optimize the energy difference between these two states, wouldn't that help me to solve the problem. And if it does, I haven't been successful to locate a stationary point in 2000 or 3000 stationary point locations.

>>>>The input parameters I have used are

>>>> $CONTRL SCFTYP=mcscf RUNTYP=optimize inttyp=hondo

>>>> NZVAR=1 MAXIT=200 fstint=.t. gencon=.t.

>>>> EXETYP=run d5=.t. icut=11

>>>> $END

>>>> $moorth nostf=1 nozero=1 tole=0 tolz=0 $end

>>>> $SYSTEM TIMLIM=5000000 mwords=250

>>>> nojac=1 kdiag=0 $END

>>>> $STATPT NSTEP=2000 METHOD=conic

>>>> hssend=.t. $END

>>>> $SCF dirscf=.F. diis=.T. soscf=.F. shift=.F.

>>>> $end

>>>> $BASIS GBASIS=N31 NGAUSS=6 ndfunc=1 $END

>>>> $GUESS GUESS=MOREAD NORB=21 $END

>>>> $MCSCF NUMFO=20 MAXIT=200 CISTEP=GUGA

>>>> soscf=.t. fullnr=.f. istate=1 fors=.t.

>>>> acurcy=5d-8 engtol=5d-13 micit=20 $END

>>>> $p2p p2p=.t. dlb=.t. $END

>>>> $smp csmtx=.t. call64=1 $end

>>>> $DRT NMCC=17 NDOC=2 NVAL=2 FORS=.t. $END

>>>> $GUGDIA nstate=3 itermx=2200 $END

>>>> $GUGDM2 wstate(1)=1,1,1 $END

>>>> $gugem pack2=.t. $end

>>>> $trans cuttrf=1d-12 mptran=2 dirtrf=.t. aoints=dist altpar=.t. mode=111 $END

>>>> $mcaver jstate=3 conic=2 multiw=.t. $end

>>>>

>>>>On Fri Feb 27 '15 2:54am, Alex Granovsky wrote

>>>>----------------------------------------------

>>>>>On Wed Feb 25 '15 2:32pm, Abhineet Agarwal wrote

>>>>>------------------------------------------------

>>>>>>Hi,

>>>>>>I have started using Firefly a few months back. I know how to calculate conical intersection between two PES. But, I wanted to know if we could calculate conical intersection between 3 PES using firefly.

>>>>>>

>>>>>Hi,

>>>>>there is no specific code for this purpose in current Firefly.

>>>>>Most likely this feature will be implemented in one of future

>>>>>releases.

>>>>>Kind regards,

>>>>>Alex Granovsky

>>>>>

Fri Mar 13 '15 8:16am

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