Evaluation of Molecular Integrals by Digital Computer
β Scribed by Roothaan, C. C. J.
- Book ID
- 111905155
- Publisher
- American Institute of Physics
- Year
- 1958
- Tongue
- English
- Weight
- 343 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Methods for evaluating the function __F~m~__(__t__) occurring in molecular integrals over Gaussianβtype orbitals are reviewed and extended. Formulas based on Bessel function and continuedβfraction expansions are analyzed. The recommended evaluation procedures, embodied in a portable com
## An integral of Haar functions yields triangular waveforms at subintervals where the Haar functions initially exist. These waveforms can be expressed by Haar series. coefficients of their series can be given in quasi binary numbers. If the solutions of ordinary differential equations(ODE) are ex
An algorithm and a standard subroutine are developed for the evaluation of singular integrals over arbitrary two-dimensional domains. The integrand is a product of a Green's function with another function having a weak singularity at the boundary of the domain. Formulae are derived for an accurate e