期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 3, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3176514
关键词
charge exchange; density functional theory; electron correlations; hydrogen bonds; quasimolecules; RPA calculations
资金
- National Science Foundation [CHE-0807194]
- Welch Foundation [C-0036]
We recently presented a combination of a short-range density functional approximation with long-range random phase approximation (RPA) correlation [B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 130, 081105 (2009)]. Here we show that this approach provides very accurate interaction energy predictions for a range of noncovalent complexes. Calculations on representative sets of hydrogen bonded, dipole-dipole, charge transfer, and weakly bound (van der Waals) complexes show that long-range RPA provides statistical errors comparable to CCSD(T) in moderate basis sets. This approach shows promise for providing accurate and computationally tractable models of noncovalent interactions in biological systems.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据