A configuration analysis for fragment interaction

Yuji Mochizuki, Kaori Fukuzawa, Akifumi Kato, Shigenori Tanaka, Kazuo Kitaura, Tatsuya Nakano

研究成果: Article査読

68 被引用数 (Scopus)

抄録

We propose a modified version of configuration analysis (CA) for the fragment interaction in conjunction with Kitaura's fragment molecular orbital (FMO) scheme. The proposal is abbreviated as CAFI. The MO sets of fragments are merged and then orthonormalized by the use of a weighted Löwdin orthonormalization. The energy calculation is performed with the concurrent electron relaxation functional (CERF). The relaxation energy is obtained in an orbital-wise fashion and is distinguished as the charge-transfer and the polarization. The utility of CAFI is demonstrated through test calculations on hydrogen-bonding systems.

本文言語English
ページ(範囲)247-253
ページ数7
ジャーナルChemical Physics Letters
410
4-6
DOI
出版ステータスPublished - 2005 7 20
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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