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Re: IRC/MEP calculations without hessian

Alex Granovsky
gran@classic.chem.msu.su


Dear Antonio,

if you start IRC from a saddle point then the easiest way to proceed
is to provide Hessian.

The hessian can be computed for MCSCF the exactly same way as it
is computed for other methods. You need to use runtyp=hessian in
$contrl and for state-averaged runs, you need to provide istate
in the $mcscf group. If this does not work for you, please let us
know.  

Kind regards,
Alex Granovsky


On Wed Apr 23 '14 9:51pm, Antonio Carlos Borin wrote
----------------------------------------------------
>Dear users,

>is it possible to compute a MEP (minimum energy path, IRC option) for an excited state without the need of a previous hessian calculation?

>if not, how to compute the hessian for an excited state at mcscf level?

>Best
>Antonio Carlos Borin


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