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** Re^2: 3 State conical intersection **
Abhineet Agarwal

agarwal.abhi93@gmail.com

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 Feb 27 '15 7:47am

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