An efficient unrestricted pcm-elongation method for large high-spin polymer/dendrimer systems

Xun Zhu, Yuuichi Orimoto, Yuriko Aoki

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The application of conventional ab initio methods to large high-spin systems remains challenging because CPU time rapidly increases with the system size. The unrestricted elongation method performs stepwise electronic structure calculations for large high-spin systems and can reproduce the results of conventional methods, i.e., achieve a very small total energy error (a.u. per atom). Moreover, a polarizable continuum model (PCM) method is incorporated for the estimation of solvent effect and it is demonstrated that the unrestricted PCM-elongation method is accurate and efficient for performing electronic structure calculations of large high-spin systems under solvent.

Original languageEnglish
Pages (from-to)667-680
Number of pages14
JournalZeitschrift fur Physikalische Chemie
Volume230
Issue number5-7
DOIs
Publication statusPublished - May 28 2016

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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