On the inherent divergence in the Moller-Plesset series. The neon atom - A test case

被引：81

作者：

Christiansen, O ^{[1
]}

Olsen, J ^{[1
]}

Jorgensen, P ^{[1
]}

Koch, H ^{[1
]}

Malmqvist, PA ^{[1
]}

机构：

[1] LUND UNIV,CTR CHEM,S-22100 LUND,SWEDEN

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 261卷 / 03期

关键词：

D O I：

10.1016/0009-2614(96)00974-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

It has recently been shown that Moller-Plesset perturbation calculations may diverge for single configuration dominated systems in extended basis sets. We examine the origin of this divergence using the neon atom as a test example. The lowest energies for total symmetric states are calculated for values of the perturbation parameter strength z is an element of[-1, 1]. For z approximate to(-0.9)-(-0.8) avoided crossings between the Hartree-Fock configuration dominated state and states dominated by quintuple and higher excitations are observed. The origin of the divergence is therefore ''back door'' intruder states, that are highly excited relative to the Hartree-Fock state.

引用

页码：369 / 378

页数：10

共 19 条

[1] Sixth-order Moller-Plesset perturbation theory - On the convergence of the MPn series [J].