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my question was not clear, i mean...

Eldar Mamin
eldarmamin@gmail.com


By what method can i estimate frequences if i have got mrmp2 geometry and energy (by technique i described, irc_mcscf+energy_mrmp2) for Eelect and Evib, Svib, Hvib would be calculated approximately on the same level of theory.

On Fri Jun 24 '11 6:24pm, Alex Granovsky wrote
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>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
>-------------------------------------------
>>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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