On the convergence of the Møller-Plesset perturbation series
作者： NC Handy , PJ Knowles , K Somasundram , None
DOI: 10.1007/BF00698753
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摘要: Moller-Plesset perturbation energies, up to as much 48th order, have been calculated for H2O (RHF and UHF framework) NH2 (UHF atC2v geometries (re, 1.5re 2re). Atre, the RHF series rapidly converge, but at2re, converges erratically with an energy at 43rd order within 10−7 hartree of exact value whereas smoothly, very slowly, has error in excess 10−5 order. The significance these results is discussed.
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