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

Tsuguki Touma, Masato Kobayashi, Hiromi Nakai*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)701-709
Number of pages9
JournalTheoretical Chemistry Accounts
Issue number4-6
Publication statusPublished - 2011 Dec


  • Correlation theory
  • Divide-and-conquer
  • Finite-field method
  • Hyperpolarizability
  • Linear-scaling
  • Nonlinear optics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


Dive into the research topics of 'Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method'. Together they form a unique fingerprint.

Cite this