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Options for SPLINE and CONFIT in the case of ORDER=4 for optimizing conical intersections

GrEv
grevgen13@gmail.com


Hello,

I wonder what would be good/optimal settings in $NUMGRD if ORDER=4 is used for searching for conical intersections at the XMCQDPT2 level. I mean:

$NUMGRD ORDER=4 SPLINE=? CONFIT=?

Would this be reasonable:

$NUMGRD ORDER=4 SPLINE=4 CONFIT=1

which I took from an example in the manual where however ORDER=6 was used. I can't afford ORDER=6 and ORDER=2 doesn't seem to work good.

Best regards,
Evgeniy


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