CHEMICAL ELECTRONIC STRUCTURE THEORY.
Abstract
A brief summary of the author's research is given. The research included three areas: The elucidation of important chemical 'force laws' or 'rules' which can then be applied, quantitatively or qualitatively, to specific large molecules of chemical interest; The development to find out exactly where various existing semi-empirical schemes break down; The development of a systematic analysis of ab initio wavefunctions to assay the chemical information content in their millions of molecular integrals, thereby attempting to greatly reduce the complexity and computation time required.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 01, 1970
- Accession Number
- AD0705223
Entities
People
- Leland C. Allen
Organizations
- Princeton University