Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation

Yuya Nakajima, Junji Seino, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

5 被引用数 (Scopus)

抄録

An analytical energy gradient for the spin-dependent general Hartree-Fock method based on the infinite-order Douglas-Kroll-Hess (IODKH) method was developed. To treat realistic systems, the local unitary transformation (LUT) scheme was employed both in energy and energy gradient calculations. The present energy gradient method was numerically assessed to investigate the accuracy in several diatomic molecules containing fifth- and sixth-period elements and to examine the efficiency in one-, two-, and three-dimensional silver clusters. To arrive at a practical calculation, we also determined the geometrical parameters of fac-tris(2-phenylpyridine)iridium and investigated the efficiency. The numerical results confirmed that the present method describes a highly accurate relativistic effect with high efficiency. The present method can be a powerful scheme for determining geometries of large molecules, including heavy-element atoms.

本文言語English
ページ(範囲)2181-2190
ページ数10
ジャーナルJournal of chemical theory and computation
12
5
DOI
出版ステータスPublished - 2016 5 10

ASJC Scopus subject areas

  • コンピュータ サイエンスの応用
  • 物理化学および理論化学

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