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Re: hessian job

Alex Granovsky
gran@classic.chem.msu.su


Dear Eldar,

Indeed, both mrmp2 and qdpt gradients and hessians are not yet available.

Regards,
Alex Granovsky

On Sat Jun 18 '11 7:10pm, Eldar Mamin wrote
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>Dear FireFly users

>I have performed IRC-calculation(MCSCF) for some system and then, mrmp2 energies for these irc points. So a new geometry of saddle point has been obtained. I need hessian to compute, and then thermodynamic functions. In what method should i calculate hessian and for what geometry (mcscf or mrmp2 and other). As far as i now mrmp2 hessian is yet unavaliable for mrmp2.


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