Charge-conserving integral approximations for ab initio quantum chemistry
Authors:
- 1 July 1974
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 61 (1) , 375-382
Abstract
Three charge‐conserving integral approximations are presented that either zero or economically calculate the less important integrals that arise in quantum chemical calculations on molecular systems and in solids. One of these is based upon the use of Gaussian basis functions. Results are presented for test calculations on glycine, glycylglycine, and diamond.Keywords
This publication has 11 references indexed in Scilit:
- Charge-conserving integral approximations for ab initio quantum chemistryChemical Physics Letters, 1973
- General Crystalline Hartree-Fock Formalism: Diamond ResultsPhysical Review B, 1973
- Computation of Large Molecules with the Hartree-Fock ModelProceedings of the National Academy of Sciences, 1972
- Self-consistent field studies of glycine and glycylglycine. Simplest example of a peptide bondJournal of the American Chemical Society, 1972
- Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row AtomsThe Journal of Chemical Physics, 1970
- Origin of Rotational Barriers. I. Many-Electron Molecular Orbital Wavefunctions for Ethane, Methyl Alcohol, and Hydrogen PeroxideThe Journal of Chemical Physics, 1967
- Gaussian Expansion of Hydrogen-Atom WavefunctionsThe Journal of Chemical Physics, 1963
- A new method of approximative calculation of polycentric integrals used in the quantum mechanical study of molecular structureMolecular Physics, 1963
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IThe Journal of Chemical Physics, 1955
- A Method for Estimating Electronic Repulsion Integrals Over LCAO MO'S in Complex Unsaturated MoleculesThe Journal of Chemical Physics, 1952