期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 2, 期 10, 页码 2047-2060出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/a909820h
关键词
-
Analytic first and second derivatives of the energy are implemented for closed-shell systems described by the CCSDT-n (n = 1, 1b, 2 and 3) and CC3 electron correlation models. A detailed discussion of the computational requirements of these calculations is given, along with diagrammatic formulas for all relevant quantities. The method is applied to calculate the nuclear magnetic shielding of H2O, CO and N2O and the structure and properties of propadienylidene.
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