BASIS-SET-FREE LOCAL DENSITY-FUNCTIONAL CALCULATIONS OF GEOMETRIES OF POLYATOMIC-MOLECULES
BASIS-SET-FREE LOCAL DENSITY-FUNCTIONAL CALCULATIONS OF GEOMETRIES OF POLYATOMIC-MOLECULES
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DOI：
10.1063/1.466134
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发表时间：
1993-09-01
影响因子：
4.4
通讯作者：
BECKE, AD
中科院分区：
文献类型：
--
作者：
DICKSON, RM;BECKE, AD
用局域自旋密度近似（LSDA）密度泛函理论计算了61个小的中性单重态基态分子的几何构型。计算方法采用[A。D. Becke，Int. J. Quantum Chem.S23，599（1989）]没有常规的LCAO基组误差。错误，由于在以前公布的LSDA几何基础集截断，从而区别于纯粹由于LSDA的错误。结果发现，LSDA一致高估了氢和主族元素之间的键长0.01-0.04玻尔，通常低估非氢之间的键长小于0.05玻尔。表格的几何形状应该是有用的校准基组和开发超越LSDA交换相关泛函。
Geometries of 61 small, neutral, singlet-ground-state molecules have been calculated using the local spin-density approximation (LSDA) density-functional theory. The computational method employed [A. D. Becke, Int. J. Quantum Chem. S 23, 599 (1989)] is free of conventional LCAO basis-set error. Errors due to basis-set truncation in previously published LSDA geometries are thus distinguished from errors purely due to the LSDA. It is found that the LSDA consistently overestimates bond lengths between hydrogens and main-group elements by 0.01-0.04 bohr, and usually underestimates bond lengths between nonhydrogens by less than 0.05 bohr. The tabulated geometries should be useful in calibrating basis sets and in developing beyond-LSDA exchange-correlation functionals.