FULLY OPTIMIZED CONTRACTED GAUSSIAN-BASIS SETS OF TRIPLE ZETA VALENCE QUALITY FOR ATOMS LI TO KR
FULLY OPTIMIZED CONTRACTED GAUSSIAN-BASIS SETS OF TRIPLE ZETA VALENCE QUALITY FOR ATOMS LI TO KR
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DOI：
10.1063/1.467146
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发表时间：
1994-04-15
影响因子：
4.4
通讯作者：
AHLRICHS, R
中科院分区：
文献类型：
--
作者：
SCHAFER, A;HUBER, C;AHLRICHS, R
给出了 Li 到 Kr 的三 zeta 价 (TZV) 质量的收缩高斯基组。 TZV 基的特征在于通常包括用于描述内壳的单个收缩和用于价壳的三个基函数。所有参数——轨道指数和收缩系数——都是通过原子自洽场基态能量的最小化来确定的。讨论了 TZV 基组的优点和必要的修改，以便在包含和不包含电子关联的处理中进行分子能量和核磁共振 (NMR) 化学屏蔽的简单测试计算。
Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells. All parameters-orbital exponents and contraction coefficients-have been determined by minimization of atomic self-consistent field ground state energies. Advantages and necessary modifications of TZV basis sets are discussed for simple test calculations of molecular energies and nuclear magnetic resonance (NMR) chemical shieldings in treatments with and without inclusion of electron correlation.