Tables of Molecular Integrals

There seems to be a certain complementarity between the degree of difficulty in evaluating HKL for various one-electron sets y)k and the order of the secular equation needed to obtain a certain accuracy in the result. The work carried out in getting extensive tables of molecular integrals has also been of essential value for facilitating the calculation of the matrix elements HKL. 

M. Kotani, A. Amemiya, E. Ishiguro, and T. Kimura, Table of Molecular Integrals, Maruzen, 1955. 

Kotani, M., Amemiya, A., Ishiguro, E., and Kimura, T., Tables of Molecular Integrals, Maruzen, Tokyo, 1955. 

Notice that 1 haven t made any mention of the LCAO procedure Hartree produced numerical tables of radial functions. The atomic problem is quite different from the molecular one because of the high symmetry of atoms. The theory of atomic structure is simplified (or complicated, according to your viewpoint) by angular momentum considerations. The Hartree-Fock limit can be easily reached by numerical integration of the HF equations, and it is not necessary to invoke the LCAO method. 

There are literally thousands of molecular descriptors available for various applications. We have only mentioned a few of them in previous paragraphs. Interested readers can find a more complete coverage of molecular descriptors in reference (15), which gives definitions for 3,300 molecular descriptors. Many software, or subroutines as an integral part of other programs, are available to generate various types of molecular descriptors. Table 2.2 lists a few of these software. 

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