期刊
PHYSICA SCRIPTA
卷 76, 期 3, 页码 C28-C35出版社
IOP PUBLISHING LTD
DOI: 10.1088/0031-8949/76/3/N04
关键词
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Accurate molecular potentials are key in theoretical chemical physics and therefore demands for suitable modelling strategies remain pressing. In this combination of a review and new results, we shall address methods to: (i) extrapolate to the one-electron basis set limit, (ii) predict a higher-quality ab initio potential by electron correlation scaling and (iii) refine iteratively an ab initio-based potential through variational calculations to reach near spectroscopic accuracy.
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