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First Ionization Energy as the Asymptotic Limit of the Average Local Electron Energy.
El-Samman, Amer M; Ospadov, Egor; Staroverov, Viktor N.
Afiliación
  • El-Samman AM; Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
  • Ospadov E; Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
  • Staroverov VN; Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
J Chem Theory Comput ; 16(11): 6886-6893, 2020 Nov 10.
Article en En | MEDLINE | ID: mdl-33073573
The first vertical ionization energy of an atom or molecule is encoded in the rate of exponential decay of the exact natural orbitals. For natural orbitals represented in terms of Gaussian basis functions, this property does not hold even approximately. We show that it is nevertheless possible to deduce the first ionization energy from the long-range behavior of Gaussian-basis-set wave functions by evaluating the asymptotic limit of a quantity called the average local electron energy (ALEE), provided that the most diffuse functions of the basis set have a suitable shape and location. The ALEE method exposes subtle qualitative differences between seemingly analogous Gaussian basis sets and complements the extended Koopmans theorem by being robust in situations where the one-electron reduced density matrix is ill-conditioned.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Qualitative_research Idioma: En Revista: J Chem Theory Comput Año: 2020 Tipo del documento: Article País de afiliación: Canadá Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Qualitative_research Idioma: En Revista: J Chem Theory Comput Año: 2020 Tipo del documento: Article País de afiliación: Canadá Pais de publicación: Estados Unidos