Kick-Fukui : A Fukui Function-guided Method for Molecular Structure Prediction Article - Août 2021

Osvaldo Yañez, Rodrigo Báez-Grez, Diego Inostroza, Ricardo Pino-Rios, Walter A Rabanal-León, Julia Contreras-García, Carlos Cardenas, William Tiznado

Osvaldo Yañez, Rodrigo Báez-Grez, Diego Inostroza, Ricardo Pino-Rios, Walter A Rabanal-León, Julia Contreras-García, Carlos Cardenas, William Tiznado, « Kick-Fukui : A Fukui Function-guided Method for Molecular Structure Prediction  », Journal of Chemical Information and Modeling, août 2021, pp. 3955-3963. ISSN 1549-9596

Abstract

Here we introduce a hybrid method, named Kick-Fukui, to explore the potential energy surface (PES) of clusters and molecules using the Coulombic integral between the Fukui functions in a first screening of the best individuals. In the process, small stable molecules, or clusters whose combination has the stoichiometry of the explored species are used as assembly units. First, a small set of candidates has been selected from a large and stochastically generated (Kick) population according to the maximum value of the Coulombic integral between the Fukui functions of both fragments. Subsequently, these few candidates are optimized using a gradient method and DFT calculations. The program’s performance has been evaluated to explore the PES of various systems, including atomic and molecular clusters. In most cases studied, the global minimum (GM) has been identified with a low computational cost. The strategy does not allow to identify the GM of some silicon clusters ; however, it predicts local minima very close in energy to the GM that could be used as the initial population of evolutionary algorithms.

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