Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

Tsuguki Touma, Masato Kobayashi, Hiromi Nakai

研究成果: Article査読

10 被引用数 (Scopus)

抄録

This article describes the finite-field (FF) approach for calculating static (hyper)polarizabilities based on the divide-and-conquer (DC) method. The method is assessed by the Hartree-Fock (HF) and post-HF calculations of π-conjugated model systems: a terminal donor or acceptor substituent on polyene chains. The DC-FF approach enables the evaluation of molecular polarizabilities with highly accurate coupled-cluster theory. Numerical assessments demonstrate that the (hyper)polarizabilities calculated by the present DC-FF method agree with the conventional FF results to within a few percent by employing an appropriate buffer size.

本文言語English
ページ(範囲)701-709
ページ数9
ジャーナルTheoretical Chemistry Accounts
130
4-6
DOI
出版ステータスPublished - 2011 12

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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