The use of locally dense basis sets in correlated NMR chemical shielding calculations

被引:67
作者
Chesnut, DB
Byrd, EFC
机构
[1] P.M. Gross Chemical Laboratory, Duke University, Durham
关键词
D O I
10.1016/S0301-0104(96)00281-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Locally dense basis sets employ large sets of functions on a particular atom or small molecular region, and smaller or attenuated sets elsewhere. This approach has been shown to be very useful in calculating NMR chemical shieldings at the Hartree-Fock level on systems otherwise computationally expensive. In the present work it is shown that such mixed basis sets can also be successfully employed at the second order many-body perturbation theory level (MBPT[2], or MP2). Shielding calculations have been carried out on a variety of carbon-, nitrogen-, oxygen-, and phosphorus-containing molecules and the locally dense shielding results analyzed at Hartree-Fock and MP2 levels, and with our recently introduced estimated infinite order Moller-Plesset (EMPI) approach.
引用
收藏
页码:153 / 158
页数:6
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