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Problem to optimize minimum energy conical intersection (MECI) for SHIFT less than 0.005

GrEv
grevgen13@gmail.com


Hello,

I am attempting to find a MECI between S0 and S1 using SA-CASSCF(12,11). An attempt to localize MECI starting directly with SHIFT=0.0001 (default) failed. I decided then to search in a step-wise fashion, starting with SHIFT=0.01 and then decreasing it after every successful search. However, I couldn't optimize MECI for SHIFT less than 0.005. I wonder what the problem could be? I am using the following options for the search:

$CONIC SHIFT=0.001 SHIFT0=0.001 STAGE2=.t. LSTART=0.8492530370 $END

(LSTART is from the previous serach with SHIFT=0.005)

$STATPT OPTTOL=0.00010 NSTEP=500 method=conic $END

$TRACK TOL=1.4 FREEZE=.T. STICKY=.F. UPDATE=.T. RESET=.F. DELCIV=.F. $END

$MCAVER JSTATE=2 CONIC=2 $END


Best reagrds,
Evgeniy

[ This message was edited on Wed Sep 7 '16 at 6:09pm by the author ]


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