Gaussian-Transform Method for Molecular Integrals. I. Formulation for Energy Integrals
- 15 July 1965
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 43 (2) , 398-414
- https://doi.org/10.1063/1.1696757
Abstract
The Gaussian‐transform method for the evaluation of multicenter nuclear‐attraction and electron‐repulsion integrals over one‐electron exponential orbitals is described. The basic formulas for 1s orbitals are developed, and machine methods for their extension to higher orbitals are outlined. Computational techniques for the implementation of the Gaussian‐transform method are given with emphasis on the requirements for accuracy and speed in the calculations. Possible improvements and extensions of the method are discussed.Keywords
This publication has 48 references indexed in Scilit:
- One-Center Basis Set SCF MO's. I. HF, CH4, and SiH4The Journal of Chemical Physics, 1964
- Calculation of the Barrier to Internal Rotation in EthaneThe Journal of Chemical Physics, 1963
- Molecular orbital studies of diatomic moleculesMolecular Physics, 1963
- Evaluation of Molecular Integrals by a Numerical MethodProceedings of the Physical Society, 1961
- LCAO-MO-SCF Ground State Calculations on C2H2 and CO2The Journal of Chemical Physics, 1960
- Molecular Orbital Studies of Diatomic Molecules. I. Method of Computation for Single Configurations of Heteronuclear SystemsThe Journal of Chemical Physics, 1960
- Numerical Evaluation of Multiple Integrals IIMathematical Tables and Other Aids to Computation, 1958
- Electronic wave functions - The evaluation of the general vector-coupling coefficients by automatic computationPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1954
- Electronic wave functions III. Some theorems on integrals of antisymmetric functions of equivalent orbital formProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1951
- Errata to “Table of the zeros of the Legendre polynomials of order 1-16 and the weight coefficients for Gauss' mechanical quadrature formula”Bulletin of the American Mathematical Society, 1943