MP2 energies,by Jove!

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：fortown

【摘要】

：

　　Second-order M(o)ller-Plesset perturbation(MP2)theory [1] is widely used,both in conventional wavefunction-based quantum chemistry models [2,3] and in the m

【作者】

：

Peter M.W.Gill Nathaniel J.Bloomfield Andrew T.B.Gilbert

【机构】

：

ResearchSchoolofChemistry,AustralianNationalUniversity,CanberraACT2601,Australia

【出处】

：

2016年理论与高性能计算化学国际会议(International Conference on Theoretical

【发表日期】

：

2016年1期

【关键词】

：

Perturbation theory MP2 M(o)ller-Plesset

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　　Second-order M(o)ller-Plesset perturbation(MP2)theory [1] is widely used,both in conventional wavefunction-based quantum chemistry models [2,3] and in the more recent double-hybrid density functional procedures [4].Its principal attraction is that it offers a rigorously based treatment of electron correlation at a cost that is little greater than that of an SCF calculation.

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MP2 energies,by Jove!

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