[molpro-user] TR: Extrapolation

CheikhTidiane BOP cheikhtidiane.bop at ucad.edu.sn
Wed Apr 12 16:04:34 CEST 2017

De : CheikhTidiane BOP
Envoyé : mercredi 12 avril 2017 14:03
À : molpro-user-request at molpro.net
Objet : Extrapolation

Dear molpro users,

I would like to calculate the potential energy surface of  the HNCCN+ - He complex as a function of tetha=0-180° and R=4-100 bohr. Unfortunately, for tetha = 0°, the He atom is found to be inside the bond of the molecule for R below than 5.5 bohrs. Therrefore I would like to perform the calculations between 100 and 5.5 bohrs and extrapolate it up to 4 bohrs. Is an extrapolation routine exist in molpro 2010 ? Can some one help me ?

Best regards,
Cheikh Tidiane Bop
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