Ceilidh ... Re^2: 3 State conical intersection

Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

We are NATO-free zone

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

This message read 563 times