Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

标题
Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume 5, Issue 10, Pages 2702-2716
出版商
American Chemical Society (ACS)
发表日期
2009-09-01
DOI
10.1021/ct9002898

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