An information-entropic study of correlated densities of the water molecule

Ho M.; Smith VH.; Sagar RP.; Esquivel RO.; Yamamoto S.; Weaver DF.

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An information-entropic study of correlated densities of the water molecule

机译：信息熵研究水分子的相关密度

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The Shannon entropy of the water molecule was calculated at different correlation levels including full configuration interaction (CI) for the D95 basis set. The results show that an analysis of both the position and momentum space entropy yields insights into the characteristics of different correlated methods from the density perspective and provides an alternative way of interpreting the wave function. Various changes in the electronic densities intrinsic to these correlation methods are also related to concepts within the information entropy framework. (C) 1998 American Institute of Physics. [S0021-9606(98)31248-9]. [References: 56]

机译：在不同的相关级别（包括针对D95基集的完全构型相互作用（CI））计算了水分子的Shannon熵。结果表明，对位置和动量空间熵的分析都可以从密度的角度洞悉不同相关方法的特征，并为解释波动函数提供了另一种方法。这些相关方法固有的电子密度的各种变化也与信息熵框架内的概念有关。（C）1998美国物理研究所。 [S0021-9606（98）31248-9]。 [参考：56]

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《The Journal of Chemical Physics》 |1998年第24期|共8页
作者
Ho M.; Smith VH.; Sagar RP.; Esquivel RO.; Yamamoto S.; Weaver DF.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Double-zeta basis; Automatic numerical-integration; Full configuration-interaction; Perturbation-theory; Ci calculations; Wave-functions; Basis set; H2o; Appraisal; Efficient;

机译：双Zeta基础;自动数值积分;全组态交互作用;摄动理论;Ci计算;波函数;基集;H2o;评估;高效;

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An information-entropic study of correlated densities of the water molecule

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