OPTIMIZATION OF GAUSSIAN-TYPE BASIS-SETS FOR LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS .1. BORON THROUGH NEON, OPTIMIZATION TECHNIQUE AND VALIDATION
OPTIMIZATION OF GAUSSIAN-TYPE BASIS-SETS FOR LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS .1. BORON THROUGH NEON, OPTIMIZATION TECHNIQUE AND VALIDATION
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DOI：
10.1139/v92-079
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发表时间：
1992-02-01
影响因子：
1.1
通讯作者：
WIMMER, E
中科院分区：
文献类型：
--
作者：
GODBOUT, N;SALAHUB, DR;WIMMER, E
高斯型轨道和辅助基组已被优化的本地自旋密度泛函计算。这第一个文件涉及到原子硼通过氖。随后的论文将通过氙提供一个列表。基组已经过测试，他们的能力，以得到平衡几何形状，键离解能，氢化能，和偶极矩。这些结果表明，目前的优化技术产生可靠的分子计算基组。
Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations. This first paper deals with the atoms boron through neon. Subsequent papers will provide a list through xenon. The basis sets have been tested for their ability to give equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments. These results indicate that the present optimization technique yields reliable basis sets for molecular calculations.