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Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy

 

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Opened Access Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
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Author: Maynau, Daniel
Evangelisti, Stefano
Guihéry, Nathalie
Calzado, C.J.
Malrieu, J.P.
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2002
Published in: Journal of Chemical Physics, 116 (23), 10060-10068.
Document type: Article
Abstract: We present a method that uses the one-particle density matrix to generate directly localized orbitals dedicated to multireference wave functions. On one hand, it is shown that the definition of local orbitals making possible physically justified t...
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Cite: Maynau, D., Evangelisti, ., Guihéry, N., Calzado, C.J. y Malrieu, J.P. (2002). Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy. Journal of Chemical Physics, 116 (23), 10060-10068.
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URI: http://hdl.handle.net/11441/48331

DOI: 10.1063/1.1476312

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