Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation
نویسندگان
چکیده
منابع مشابه
Electron Pair Localization Function (EPLF) for Density Functional Theory and <italic>ab Initio</italic> Wave Function-Based Methods: A New Tool for Chemical Interpretation
We present a modified definition of the Electron Pair Localization Function (EPLF), initially defined within the framework of quantumMonteCarlo approaches [Scemama, A.; Caffarel,M.; Chaquin, P. J. Chem. Phys. 2004, 121, 1725] to be used in Density Functional Theories (DFT) and ab initiowave-function-based methods. This modified version of the EPLF—while keeping the same physical and chemical co...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2011
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct1005938