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The Hybrid Type Natural Orbitals for Excited States
Author(s) -
Chang TseChiang,
Pao ChienHua,
Hsue ChenShiung
Publication year - 1989
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.198900020
Subject(s) - chemistry , atomic orbital , natural bond orbital , excited state , complete active space , molecular orbital , atomic physics , linear combination of atomic orbitals , slater type orbital , simple (philosophy) , localized molecular orbitals , molecular physics , electron , quantum mechanics , computational chemistry , density functional theory , basis set , physics , molecule , philosophy , organic chemistry , epistemology
Under certain circumstance, natural orbitals of excited states have quite unusual hybrid behavior, which is drastically different from that of the familiar cononical orbitals, and gives ambiguous results for the one‐electron properties. We show that a simple 2×2 density matrix obtained from a multiconfiguration self‐consistent‐field calculation is sufficient to reveal the NO behavior in this situation.