Results Accuracy versus Computational Costs: Indications on the Performance of Different Levels of Theory from an Extensive Computational Study of Acylphloroglucinols

摘要

Finding an optimal balance between results accuracy and computational costs is a crucial issue in the study of molecules, above all when the molecules are not small. The identification of patterns in the performance of different calculation methods may provide useful indications for this balance. The information from an extensive computational study of acylphloroglucinols, complemented also by information from the study of other classes of molecules, enables an interesting comparison of the performance and computational costs of the different methods utilised (HF, DFT/B3LYP and MP2). The lower computational cost of HF for middle-size molecules suggests the opportunity of considering it when the main objective of a study is trend-identification, and to verify its performance for a new class of molecules by comparison with the results of higher levels of theory (e.g., MP2) for an apt selection of representative molecules.