Eldar Mamin
eldarmamin@gmail.com
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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Sat Jun 18 '11 7:10pm![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
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