The current state of methods in MOPAC

James Stewart

Abstract

The semiempirical methods in MOPAC would be able to predict the properties of molecules with complete accuracy if only three sources of error could be eliminated. These sources are (1) the theoretical framework, (2) the reference data, and (3) parameter optimization. The degree to which each of these has been achieved will be summarized, and suggestions will be presented on how the remaining errors might be reduced.