期刊
MAGNETIC RESONANCE IN CHEMISTRY
卷 49, 期 5, 页码 231-236出版社
WILEY
DOI: 10.1002/mrc.2738
关键词
isotropic nuclear magnetic shielding; CBS; CCSD(T); aug-cc-pVTZ-J; DFT
资金
- Faculty of Chemistry, University of Opole [10/ICH/2010-S]
- Supercomputing and Networking Center ACK CYFRONET AGH in Krakow [MNiSW/SGI3700/UOpolski/061/2008]
- Danish Center for Scientific Computing (DCSC)
- Carlsberg Foundation
- Danish Natural Science Research Council/The Danish Councils for Independent Research [272-08-0486]
It is shown that a linear correlation exists between nuclear shielding constants for nine small inorganic and organic molecules (N-2, CO, CO2, NH3, CH4, C2H2, C2H4, C2H6 and C6H6) calculated with 47 methods (42 DFT methods, RHF, MP2, SOPPA, SOPPA(CCSD), CCSD(T)) and the aug-cc-pVTZ-J basis set and corresponding complete basis set results, estimated from calculations with the family of polarization-consistent pcS-n basis sets. This implies that the remaining basis set error of the aug-cc-pVTZ-J basis set is very similar in DFT and CCSD(T) calculations. As the aug-cc-pVTZ-J basis set is significantly smaller, CCSD(T)/aug-cc-pVTZ-J calculations allow in combination with affordable DFT/pcS-n complete basis set calculations the prediction of nuclear shieldings at the CCSD(T) level of nearly similar accuracy as those, obtained by fitting results obtained from computationally demanding pcS-n calculations at the CCSD(T) limit. A significant saving of computational efforts can thus be achieved by scaling inexpensive CCSD(T)/aug-cc-pVTZ-J calculations of nuclear isotropic shieldings with affordable DFT complete basis set limit corrections. Copyright (C) 2011 John Wiley & Sons, Ltd.
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