ON THE CONVERGENCE OF THE MOLLER-PLESSET PERTURBATION-SERIES
ON THE CONVERGENCE OF THE MOLLER-PLESSET PERTURBATION-SERIES
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DOI：
10.1007/bf00698753
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发表时间：
1985-01-01
期刊：
影响因子：
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通讯作者：
SOMASUNDRAM, K
中科院分区：
文献类型：
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作者：
HANDY, NC;KNOWLES, PJ;SOMASUNDRAM, K
Møller-Plesset perturbation energies, up to as much as 48th order, have been calculated for H2O (RHF and UHF framework) and NH2(UHF framework) atC2vgeometries (re, 1.5reand 2re). Atre, the RHF and UHF series rapidly converge, but at2re, the RHF series converges erratically with an energy at 43rd order within 10−7hartree of the exact value whereas the UHF series converges smoothly, but very slowly, and for H2O has an error in excess of 10−5hartree at 48th order. The significance of these results is discussed.
