Rigorous bounds to molecular electron repulsion and electrostatic potential integrals
- 15 September 1989
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 91 (6) , 3596-3602
- https://doi.org/10.1063/1.456892
Abstract
Novel rigorous upper and lower bounds, at primitive level, to general electron‐repulsion integrals (ERIs) involving Gaussian basis sets have been derived and interconnections with the earlier works in the literature are brought out. New optimal strategies for a preemptive elimination of insignificant ERIs at atom and contraction levels are discussed and tested, resulting in a significant reduction in CPU time. Similar analysis is carried out for the computation of the molecular electrostatic potential for the first time in the literature, leading to a marked savings in computer time.Keywords
This publication has 26 references indexed in Scilit:
- A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relationsThe Journal of Chemical Physics, 1988
- Density Functional TheoryAnnual Review of Physical Chemistry, 1983
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Simplifications in the generation and transformation of two‐electron integrals in molecular calculationsInternational Journal of Quantum Chemistry, 1977
- Evaluation of molecular integrals over Gaussian basis functionsThe Journal of Chemical Physics, 1976
- Inhomogeneous Electron GasPhysical Review B, 1964
- Ground State of the Helium Atom. IIPhysical Review B, 1959
- A Simplification of the Hartree-Fock MethodPhysical Review B, 1951
- Electronic wave functions - I. A general method of calculation for the stationary states of any molecular systemProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1950
- Note on Exchange Phenomena in the Thomas AtomMathematical Proceedings of the Cambridge Philosophical Society, 1930