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Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

In this work we present a 2-fold approximation for the calculation of the electron localization function (ELF) which avoids the use of the two-particle density (2-PD). The first approximation is used for the calculation of the ELF itself and the second one is used to approximate pair populations integrated in the ELF basins. Both approximations only need the natural orbitals and their occupancies, which are available for most methods used in electronic structure calculations. In this way, methods such as CCSD and MP2 can be used for the calculation of the ELF despite the lack of a pertinent definition of the 2-PD. By avoiding the calculation of the 2-PD, the present formulation provides the means for routine calculations of the ELF in medium-size molecules with correlated methods. The performance of this approximation is shown in a number of examples

F.F. thanks the MICINN for a doctoral fellowship, No. AP2005-2997. E.M. acknowledges financial support from Marie Curie IntraEuropean Fellowship, Seventh Framework Programme (FP7/2007-2013), under Grant Agreement No. PIEF-GA-2008-221734 and from the Polish Ministery of Science and Higher Education (Project No. N N204 215634). M.S. and F.F. are grateful for financial help furnished by the Spanish MICINN Project No. CTQ2008-03077/BQU and by the Catalan DIUE through Project No. 2009SGR637. Support for the research of M. S. was received through the ICREA Academia prize for excellence in research funded by the DIUE of the Generalitat de Catalunya. We thank the Centre de Supercomputació de Catalunya (CESCA) for partial funding of computer time

© Journal of Chemical Theory and Computation, 2010, vol. 6, núm. 9, p. 2736-2742

American Chemical Society (ACS)

Manager: Ministerio de Educación y Ciencia (Espanya)
Author: Feixas Geronès, Ferran
Matito i Gras, Eduard
Duran i Portas, Miquel
Solà i Puig, Miquel
Silvi, Bernard
Date: 2010
Abstract: In this work we present a 2-fold approximation for the calculation of the electron localization function (ELF) which avoids the use of the two-particle density (2-PD). The first approximation is used for the calculation of the ELF itself and the second one is used to approximate pair populations integrated in the ELF basins. Both approximations only need the natural orbitals and their occupancies, which are available for most methods used in electronic structure calculations. In this way, methods such as CCSD and MP2 can be used for the calculation of the ELF despite the lack of a pertinent definition of the 2-PD. By avoiding the calculation of the 2-PD, the present formulation provides the means for routine calculations of the ELF in medium-size molecules with correlated methods. The performance of this approximation is shown in a number of examples
F.F. thanks the MICINN for a doctoral fellowship, No. AP2005-2997. E.M. acknowledges financial support from Marie Curie IntraEuropean Fellowship, Seventh Framework Programme (FP7/2007-2013), under Grant Agreement No. PIEF-GA-2008-221734 and from the Polish Ministery of Science and Higher Education (Project No. N N204 215634). M.S. and F.F. are grateful for financial help furnished by the Spanish MICINN Project No. CTQ2008-03077/BQU and by the Catalan DIUE through Project No. 2009SGR637. Support for the research of M. S. was received through the ICREA Academia prize for excellence in research funded by the DIUE of the Generalitat de Catalunya. We thank the Centre de Supercomputació de Catalunya (CESCA) for partial funding of computer time
Format: application/pdf
Citation: 012805
ISSN: 1549-9618 (versió paper)
1549-9626 (versió electrònica)
Document access: http://hdl.handle.net/10256/12201
Language: eng
Publisher: American Chemical Society (ACS)
Collection: MEC/PN 2009-2011/CTQ2008-03077/BQU
Reproducció digital del document publicat a: http://dx.doi.org/10.1021/ct1003548
Articles publicats (D-Q)
Is part of: © Journal of Chemical Theory and Computation, 2010, vol. 6, núm. 9, p. 2736-2742
Rights: Tots els drets reservats
Subject: Orbitals moleculars
Molecular orbitals
Química quàntica
Quantum chemistry
Electrons -- Distribució
Electron distribution
Title: Electron Localization Function at the Correlated Level: A Natural Orbital Formulation
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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