ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A rigorous approach to the study of the quality of theoretical descriptions of atoms and molecules is proposed. Theoretical descriptions, i.e., collections of atomic or molecular properties obtained via quantum chemical methods, are associated with information quantities defined with respect to reference theoretical or experimental data. In this way the comparison of two theoretical descriptions is reduced to the comparison of the respective information quantities. An increase in information is interpreted as improvement of the theoretical description. The aforementioned approach should be useful in problems related to classifications and systematic improvements of approximate wave functions and consequently for comparing the performance of quantum chemical methods in calculations of atomic and molecular properties. This approach should also constitute a powerful tool for the construction of suitable basis sets for use in calculations of atomic and molecular properties.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340209
