Resonating broken symmetry CI approach for ion-radical systems: Comparison with UHF, hybrid-DFT, and CASSCF-DFT

International Journal of Quantum Chemistry

Volumn 108, Issue 15, 2008, Pages 2966-2977

  Nishihara, S ^a   Yamanaka, S ^a,b   Ukai, T ^a   Nakata, K ^a   Kusakabe, K ^a   Yonezawa, Y ^a,b   Nakamura, H ^a,b   Takada, T ^b,c   Yamaguchi, K ^a,b  

^a OSAKA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c RIKEN   (Japan)

Author keywords

Ion radical; Many electron self interaction; Resonating configuration interaction

Indexed keywords

COMPOSITE MICROMECHANICS; ELECTRONS; FLOW INTERACTIONS; ION EXCHANGE; IONS; PROBABILITY DENSITY FUNCTION; RUTHERFORD BACKSCATTERING SPECTROSCOPY; STRESS INTENSITY FACTORS;

AB INITIO APPROACHES; BROKEN SYMMETRIES; CAS-SCF; CONFIGURATION INTERACTIONS; CORRELATION FUNCTIONAL; DELOCALIZED STATES; EXCESS ELECTRONS; HYBRID DENSITY FUNCTIONAL THEORIES; HYBRID DFT; ION RADICAL; LOCALIZED STATES; MANY-ELECTRON SELF-INTERACTION; RADICAL SYSTEMS; RESONATING CONFIGURATION INTERACTION; SPATIAL SYMMETRIES;

DENSITY FUNCTIONAL THEORY;

EID: 55349101273     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21891     Document Type: Conference Paper

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