Abstract
Abstract In the context of our ongoing implementation of massively parallel coupled-cluster (CC) capabilities for electron spin resonance tensors (Verma et al., 2013 46 ), 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 C 20 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 C 20 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.
Published Version
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