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Abhineet Agarwal

agarwal.abhi93@gmail.com

Hi,

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 ?

Regards,

Abhineet Agarwal.

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

>>>

Tue Mar 10 '15 8:00am

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