Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP

Ayako Nakata, Yutaka Imamura, Hiromi Nakai

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55 Citations (Scopus)

Abstract

The core-valence-Rydberg Becke's three-parameter exchange (B3)+Lee-Yang-Parr (LYP) correlation functional (CVR-B3LYP) is proposed as a means to improve descriptions of Rydberg excitations of core-valence B3LYP (CV-B3LYP). CV-B3LYP describes excitations from both core and occupied valence orbitals to unoccupied valence orbitals with high accuracy but fails to describe those to Rydberg orbitals. CVR-B3LYP, which adopts the appropriate portions of Hartree-Fock exchange for unoccupied valence and Rydberg regions separately, overcomes the disadvantage of CV-B3LYP. Numerical assessment confirms that time-dependent density functional theory calculations with CVR-B3LYP succeed in describing not only core excitations but also Rydberg excitations with reasonable accuracy.

Original languageEnglish
Article number064109
JournalJournal of Chemical Physics
Volume125
Issue number6
DOIs
Publication statusPublished - 2006 Aug 22

ASJC Scopus subject areas

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

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