Relativistic Internally Contracted Multireference Electron Correlation Methods

Toru Shiozaki, Wataru Mizukami

    研究成果: Contribution to journalArticle査読

    21 被引用数 (Scopus)

    抄録

    We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the basis of the four-component Dirac Hamiltonian, enabling accurate simulations of relativistic, quasi-degenerate electronic structure of molecules containing transition-metal and heavy elements. Our derivation and implementation of ic-MRCI and CASPT2 are based on an automatic code generator that translates second-quantized ansätze to tensor-based equations, and to efficient computer code. NEVPT2 is derived and implemented manually. The rovibrational transition energies and absorption spectra of HI and TlH are presented to demonstrate the accuracy of these methods.

    本文言語英語
    ページ(範囲)4733-4739
    ページ数7
    ジャーナルJournal of Chemical Theory and Computation
    11
    10
    DOI
    出版ステータス出版済み - 9 14 2015

    All Science Journal Classification (ASJC) codes

    • Computer Science Applications
    • Physical and Theoretical Chemistry

    フィンガープリント 「Relativistic Internally Contracted Multireference Electron Correlation Methods」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

    引用スタイル