Strategies for extending geminal-based wavefunctions: Open shells and beyond

Johnson, PA; Limacher, PA; Kim, TD; Richer, M; Miranda-Quintana, RA; Heidar-Zadeh, F; Ayers, PW; Bultinck, P; De Baerdemacker, S; Van Neck, D

Ayers, PW (reprint author), McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON, Canada.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017; 1116 ( ): 207

Abstract

We discuss some strategies for extending recent geminal-based methods to open-shells by replacing the geminal-creation operators with more general com......

Full Text Link