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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 the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones

American Institute of Physics

Author: Salvador Sedano, Pedro
Mayer, István
Abstract: 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
Document access: http://hdl.handle.net/2072/116810
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Anàlisi d’error (Matemàtica)
Dinàmica molecular
Models matemàtics
Pertorbació (Matemàtica)
Sistemes hamiltonians
Error analysis (Mathematics)
Hamiltonian systems
Mathematical models
Molecular dynamics
Perturbation (Mathematics)
Title: Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
Type: info:eu-repo/semantics/article
Repository: Recercat

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