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Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B by Remigio Cabrera-Trujillo, John R. Sabin

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Chapter Eight

Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method

Monika Musiał*,1; Anna Motyl*; Patrycja Skupin*; Stanisław A. Kucharski*    * Institute of Chemistry, University of Silesia, Katowice, Poland1 Corresponding author: email address: musial@ich.us.edu.pl

Abstract

Accurate potential energy curves (PECs) are obtained for 10 lowest lying electronic states of the KLi molecule. Contrary to the previous studies, the current approach is based on the first-principle calculations with all electrons correlated. The computational scheme used here is based on the multireference coupled cluster theory formulated in the (2,0) sector of the Fock space. The latter sector provides description ...

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