THE WELL-TEMPERED GTF BASIS-SETS AND THEIR APPLICATIONS IN THE SCF CALCULATIONS ON N-2, CO, NA-2, AND P-2
THE WELL-TEMPERED GTF BASIS-SETS AND THEIR APPLICATIONS IN THE SCF CALCULATIONS ON N-2, CO, NA-2, AND P-2
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DOI：
10.1139/v85-302
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发表时间：
1985-01-01
期刊：
影响因子：
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通讯作者：
TATEWAKI, H
中科院分区：
文献类型：
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作者：
HUZINAGA, S;KLOBUKOWSKI, M;TATEWAKI, H
我们已经开始准备一类新的高质量高斯型函数基组，能够产生接近Hartree-Fock的原子和分子波函数。基集族的一个显著特征是许多指数参数在-、p-、d-和f-基函数之间是共享的。在本文中，我们报道了从Li到Ar原子的第一阶段工作，以及对N_2、CO、Na_2和P_2的近Hartree-Fock计算。使用的是Raffenetti收缩方案的修改形式。
We have started to prepare a new family of high-quality Gaussian-type function basis sets capable of producing near Hartree–Fock atomic and molecular wave functions. A conspicuous feature of the family of basis sets is that many of the exponent parameters are shared amongs-,p-,d-, andf-basis functions. In the present paper we report the first phase of the work covering atoms from Li to Ar, together with near Hartree–Fock calculations on N2, CO, Na2, and P2as the applications. A modified form of Raffenetti's contraction scheme is used.