Advances in Quantum Chemistry

Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost–Linear Coupled Cluster Methods with Singles and Doubles ¹

Xiangzhu Li^a); Ireneusz Grabowski^b); Karol Jankowski^b); Josef Paldus^{a),c)    a)} Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada^b) Institute of Physics, Nicholas Copernicus University, 87-100 Toruń, Poland^c) Max-Planck-Institut für Astrophysik, Karl-Schwarzschild-Str. 1, 87540 Garching bei München, Germany.

Abstract

The recently introduced version of the externally corrected coupled cluster method with singles and doubles (CCSD), exploiting a small active space multireference (MR) configuration interaction with singles and doubles (CISD) wave function as a source of ...