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Molecular excitation energies to high-lying bound states from timedependent density-functional response thesoty:Characterization and correction of the time-dependent local density approximation ionization threshold 期刊论文
Journal of the Chemical ohysics, 1998, 卷号: 108, 期号: 11, 页码: 4439-4450
Mark E. Casida; Christine Jamorski; Kim C. Casida; and Dennis R. Salahub
Adobe PDF(232Kb)  |  收藏  |  浏览/下载：466/2  |  提交时间：2011/07/22
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules 期刊论文
Journal of the Chemical ohysics, 1998, 卷号: 109, 期号: 19, 页码: 8218-8724
R. Eric Stratmann1; Gustavo E. Scuseria; and Michael J. Frisch
Adobe PDF(137Kb)  |  收藏  |  浏览/下载：305/0  |  提交时间：2011/07/22