The recent history of theoretical chemistry presented from a method-related perspective

Abstract

By its own nature, the development of a theoretical discipline is closely associated with method-related discourses. The history of theoretical chemistry is entirely recent—less than one century old—and, therefore, the methodological features associated with its development have their natural continuation through current investigation questions. Attention to these features within theoretical chemistry courses (including introductory ones) contributes to foster conceptual reflection and creative attitudes, and to root research issues into a broader basis. Some suggestions for the inclusion of historical information into theoretical chemistry courses, taking into adequate account method-related aspects and the connections with current inquiries, are outlined. Particular attention is given to the continuous refining of physical modelling and mathematical tools, which constitutes the leit-motiv of the development of theoretical chemistry. Themes related to the study of molecules are considered particularly relevant, as more apt to stimulate reflections along chemical thought-patterns and to be integrated into the overall conceptual discourse of the course. Besides, themes that have entered the development mainstream, it is pedagogically meaningful to present also the search for options that—for one reason or another—have not entered the mainstream, but whose conceptual significance can contribute to a more complete vision of the overall theoretical discourse. One such option—the exploration of non-standard orbital basis sets—is presented in detail with the role of case study.