Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing t...

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Veröffentlicht in:	The Journal of chemical physics 2011-03
Hauptverfasser:	Salvador Sedano, Pedro, Mayer, István
Format:	Artikel
Sprache:	eng
Schlagworte:	Anàlisi d'error (Matemàtica) Dinàmica molecular Error analysis (Mathematics) Hamiltonian systems Mathematical models Models matemàtics Molecular dynamics Pertorbació (Matemàtica) Perturbation (Mathematics) Sistemes hamiltonians
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container_title	The Journal of chemical physics
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creator	Salvador Sedano, Pedro Mayer, István
description	The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones
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source	AIP Journals Complete; Recercat; AIP Digital Archive; Alma/SFX Local Collection
subjects	Anàlisi d'error (Matemàtica) Dinàmica molecular Error analysis (Mathematics) Hamiltonian systems Mathematical models Models matemàtics Molecular dynamics Pertorbació (Matemàtica) Perturbation (Mathematics) Sistemes hamiltonians
title	Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
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