Deceptive convergence in møller-plesset perturbation energies
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چکیده
منابع مشابه
Deceptive Convergence in Moller-plesset Perturbation Energies
Msller-Plesset perturbation calculations (MPn) up to fiftieth order, within both the restricted (RHF) and unrestricted Hartree-Fock (UHF) frameworks, have been used to examine the He:+ ground-state potential curve. The bond lengths of the equilibrium and transition structures have been optimized at all orders of perturbation theory. It is found that RMPn describes the homolytic dissociation bet...
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Complete basis set limit calculations are carried out for the fcc lattices of solid neon and argon, using secondto fourth-order Møller-Plesset theory, MP2–MP4, and coupled-cluster calculations, CCSD T , to describe electron correlation within a many-body expansion of the interaction potential up to third order. A correct description of the three-body Axilrod-Teller-Muto term for the solid state...
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Alejandro Cabo, Francisco Claro, Eduardo Menéndez-Proupin,* Norge Cruz-Hernández, and Javier Fernández-Sanz Grupo de Física Teórica, Instituto de Cibernética, Matematica y Física, Calle E, No. 309, Vedado, La Habana, Cuba Facultad de Física, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860 Santiago, Chile Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palm...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 1986
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80686-8