Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4p, 5p and 6p elements
Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4p, 5p and 6p elements
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DOI：
10.1007/s00214-002-0388-0
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发表时间：
2002-12-01
影响因子：
1.7
通讯作者：
Dyall, KG
中科院分区：
文献类型：
--
作者：
Dyall, KG
在自洽场（SCF）水平上优化了4p、5 p和6p元素的相对论和非相对论三重zeta基组，并考虑了核电荷的高斯分布.优化了两个d和一个f函数来关联价空间，优化了两个f和一个g函数来关联（n - 1）d壳层。此外，扩散的s和p函数进行了优化，在SCF水平和扩散的d和f函数进行了优化，在多参考配置相互作用水平的负离子。这些基组是相关性一致基组的等价物。本文的电子补充材料可以通过Springer Link服务器获得，网址是http://dx.doi.org/10.1007/s00214-002-0388-0。
Relativistic and nonrelativistic valence triple-zeta basis sets have been optimized at the self-consistent-field (SCF) level with a Gaussian nuclear charge distribution for the 4p, 5p and 6p elements. Two d and one f function were optimized to correlate the valence space, and two f and one g function were optimized to correlate the (n - 1)d shell. In addition, diffuse s and p functions were optimized at the SCF level and diffuse d and f functions were optimized at the multireference configuration interaction level for the negative ion. These basis sets are equivalents of the correlation-consistent basis sets. Prescriptions are given for contracting the basis sets.Electronic supplementary material to this paper can be obtained by using the Springer Link server located at http://dx.doi.org/10.1007/s00214-002-0388-0.