Electronic Wave Functions for Polyatomic Molecules

Publisher Website
Google Scholar
Abstract
A one‐electron basis set made from functions with exponential and Gaussian radial dependence is proposed for constructing many‐electron, many‐center, electronic wave functions. Appropriate mixtures of these two types may greatly simplify the evaluation of many‐center, two electron integrals and in addition make possible an improved description of the molecular bond. Plane waves may also be added to the basis set thus making an application to solids appear feasible.
Keywords

This publication has 2 references indexed in Scilit: