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On the convergence of the Møller-Plesset perturbation series (1985)

Handy, N. C. ; Knowles, P. J. ; Somasundram, K.

Springer

Theoretical chemistry accounts 68 (1985), S. 87-100

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ISSN: 1432-2234

Keywords: Perturbation series convergence

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Møller-Plesset perturbation energies, up to as much as 48th order, have been calculated for H2O (RHF and UHF framework) and NH2 (UHF framework) atC 2v geometries (r e , 1.5r e and 2r e ). Atr e , the RHF and UHF series rapidly converge, but at2r e , the RHF series converges erratically with an energy at 43rd order within 10−7 hartree of the exact value whereas the UHF series converges smoothly, but very slowly, and for H2O has an error in excess of 10−5 hartree at 48th order. The significance of these results is discussed.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00698753

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