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Ionization and double‐excitations within the framework of the G ‐particle‐hole hypervirial equation method
Author(s) -
Valdemoro Carmela,
Alcoba Diego R.,
Tel Luis M.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24157
Subject(s) - geminal , operator (biology) , hermitian matrix , ionization , excited state , excitation , ionization energy , physics , set (abstract data type) , wave function , quantum mechanics , mathematical physics , atomic physics , chemistry , computer science , ion , biochemistry , repressor , transcription factor , stereochemistry , programming language , gene
Recently, through the use of one‐electron excitation operators, the set of low‐lying excited states of several electronic systems was obtained within the framework of the Hermitian Operator method combined with the G ‐particle‐hole Hypervirial equation method [Valdemoro et al., J. Math. Chem. 2012, 50, 492]. The main aim of this article is to extend our study by including higher‐order excitations as well as extended ionization and electron affinity operators. Several examples show the convenience of this extension to improve the accuracy of the results in some relevant cases. Through the use of geminal excitations, the algebra of the formal derivations is considerably simplified. © 2012 Wiley Periodicals, Inc.