A configuration analysis for fragment interaction

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

Research output: Contribution to journalArticlepeer-review

68 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)247-253
Number of pages7
JournalChemical Physics Letters
Volume410
Issue number4-6
DOIs
Publication statusPublished - 2005 Jul 20
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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