Topological Population Analysis from Higher Order Densities II. The Correlated Case
Source: Journal of Mathematical Chemistry, Volume 32, Number 3, October 2002 , pp. 241-248(8)
This work describes the mathematical aspects of the generalization of our earlier study of topological population analysis [J. Math. Chem. 28 (2000) 83] beyond the scope of HF approximation. The paper shows the relation of this general approach to earlier, heuristically introduced, procedures of population analysis, exemplified by the Mulliken population analysis and its subsequent extensions which are straightforwardly derived from this framework as particular cases.
Document Type: Research Article
Affiliations: 1: Dept. Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain 2: Dept. Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina 3: Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2 16502, Czech Republic
Publication date: October 2002