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Alex Granovsky

gran@classic.chem.msu.su

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

>>>>

Thu Mar 12 '15 10:35pm

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