Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster

Kossoski, F; Marie, A; Scemama, A; Caffarel, M; Loos, PF

Kossoski, F; Loos, PF (corresponding author), Univ Toulouse, CNRS, UPS, Lab Chim & Phys Quant,UMR 5626, F-31062 Toulouse, France.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (8): 4756

Abstract

The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. A......

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