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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

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 to calculate up to second-order properties. This module benefits from the parallel-computing environment in the ACES III program, which includes the super instruction processor and the super instruction architecture language. This implementation is based on a CC response treatment of properties that is discussed in detail. While this module is applicable to any of the aforesaid properties, we illustrate its use through the calculation of the second-order static dipole polarizability tensors and their related average polarizabilities and polarizability anisotropies of large molecules. The investigated molecules include the three stable isomers of the C20 carbon cluster calculated at the CCSD level and the first three oligomers of the biphospholylidene dioxide and biphospholylidene disulfide polymer series, respectively, calculated at the CCSD (monomers) and MBPT(2) (all oligomers) levels. Analysis of the calculated data indicates that inclusion of high levels of electron correlation via CCSD and use of large Dunning-type basis sets may be necessary to achieve high accuracy. Knowledge of the calculated properties is essential for the construction of electronic devices with C20 having special optical and/or conductive properties and for the characterization of the biphospholylidene dioxide and biphospholylidene disulfide polymers as conductors. No experimental values of the investigated properties are available for comparison, and the calculated values are, therefore, truly predictive. It is expected that these predictive values will spur the interest to corroborate them by experimental measurements.

Original languageEnglish
Title of host publicationConcepts of Mathematical Physics in Chemistry
Subtitle of host publicationA Tribute to Frank E. Harris - Part B, 2016
EditorsJohn R. Sabin, Remigio Cabrera-Trujillo, John R. Sabin
PublisherAcademic Press Inc.
Pages29-60
Number of pages32
ISBN (Print)9780128039847
DOIs
StatePublished - Jan 1 2016

Publication series

NameAdvances in Quantum Chemistry
Volume72
ISSN (Print)0065-3276

    Fingerprint

Keywords

  • Biphospholylidene dioxide and disulfide oligomers
  • C isomers
  • Coupled-cluster response treatment of properties
  • Coupled-cluster theory
  • Static dipole polarizabilities

Cite this

Perera, A., & Morales, J. A. (2016). 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. In J. R. Sabin, R. Cabrera-Trujillo, & J. R. Sabin (Eds.), Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B, 2016 (pp. 29-60). (Advances in Quantum Chemistry; Vol. 72). Academic Press Inc.. https://doi.org/10.1016/bs.aiq.2015.06.008