Title: Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

Authors: Enrique M. Cabaleiro-Lago; Berta Fernández; Roberto Rodríguez-Fernández; Jesús Rodríguez-Otero; Saulo A. Vázquez

DOI: https://doi.org/10.1063/5.0140668 Date: 03/28/2023

Working Group: WG1

Grant Period: 1st year

Grant Period Goal (number): 1.1

Covered deliverables from the MoU (number): 1.6.3

Countries involved: Spain

Number of female/young/ITC coauthors: 1

Abstract: Analytical corrections were developed to improve the accuracy of the PM6 and GFN2-xTB semiempirical quantum mechanical methods for the evaluation of noncovalent interaction energies in alkanes and alkenes. We followed the approach of functional group corrections, wherein the atom–atom pair corrections depend on the nature of the interacting functional groups. The training set includes 21 alkane and 13 alkene complexes taken from the Donchev et al.’s database [Sci. Data 8, 55 (2021)], with interaction energies calculated at the CCSD(T)/CBS level, and our own data obtained for medium-size complexes (of 100 and 112 atoms). In general, for the systems included in the training and validation sets, the errors obtained with the PM6-FGC and xTB-FGC methods are within the chemical accuracy.

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