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arXiv physics/0008239physics.chem-phphysics.atom-phphysics.comp-ph
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关于“有效核势”的评论[M.Dolg,Modern Methods and Algorithms of Quantum Chemistry(Ed. by J.Grotendorst,John von Neumann Institute for Computing,Jülich,NIC Series,Vol.1,ISBN 3-00-005618-1,pp.479-508,2000)]

Comments on "Effective Core Potentials" [M.Dolg, Modern Methods and Algorithms of Quantum Chemistry (Ed. by J.Grotendorst, John von Neumann Institute for Computing, Jülich, NIC Series, Vol.1, ISBN 3-00-005618-1, pp.479-508, 2000)]

A. V. Titov, N. S. Mosyagin

摘要:

本文讨论了M.Dolg最近的文章,指出他对广义相对论有效核势(GRECP)方法的批评是不正确的。通过与"能量一致/调整“赝势和常规形状一致RECP的比较,讨论了GRECP的一些主要特点。

英文摘要:

The recent paper of M.Dolg is discussed and his critical remarks with respect to the Generalized Relativistic Effective Core Potential (GRECP) method are shown to be incorrect. Some main features of GRECP are discussed as compared with the ``energy-consistent/adjusted'' pseudopotential and with the conventional shape-consistent RECP.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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