Chapter Three

Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III

First Application to the Static Polarizabilities of the C20 Isomers and of the Biphospholylidene Dioxide and Disulfide Oligomers

Ajith Perera*,; Jorge A. Morales*,1    * Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas, USA Department of Chemistry, Quantum Theory Project, University of Florida, Gainesville, Florida, USA1 Corresponding author: email address: jorge.morales@ttu.edu

Abstract

In the context of our ongoing implementation of massively parallel coupled-cluster (CC) capabilities for electron spin resonance tensors (Verma et al., 201346), we present a new massively parallel linear-response CC module ...

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