General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation
General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation
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高斯原子轨道的一般收缩：核心、价态、极化和扩散基组；
DOI：
10.1063/1.1679007
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发表时间：
1973
影响因子：
4.4
通讯作者：
R. Raffenetti
中科院分区：
文献类型：
--
作者：
R. Raffenetti
一般地，压缩高斯基函数被定义为每个压缩函数可以具有来自每个基元高斯的非零贡献的那些函数。对选择这类基地的备选方案进行了测试，并提出了指导方针。与目前使用的标准方法进行了比较，结果表明，在每增加一个超过最小数目的基函数所获得的能量降低方面，该基函数具有更好的性能。介绍了一种计算所需多中心积分的新程序。
Generally contracted Gaussian basis functions are defined as those for which each contracted function may have a nonzero contribution from each primitive Gaussian. Alternatives for choice of such bases are tested and guidelines proposed. The basis is compared with standard methods in current use and is shown to be superior in terms of energy lowering obtained per additional basis function beyond a minimal number. A new program for computation of the required multicentered integrals is described.