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Re: What is the gradient printed in the output during min. energy conical intersection search

Alex Granovsky
gran@classic.chem.msu.su


Hi,

if you use CONIC method, then this is a gradient of the Lagrange function.

Kind regards,
Alex Granovsky


On Thu Jun 2 '16 8:47pm, GrEv wrote
-----------------------------------
>Hello,

>I wonder what is the gradient printed in the output during a search for minimum energy conical intersection (MECI) using SA2-MCSCF? Is it the effective gradient for state JSTATE?

>Best regards,
>Evgeniy


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