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Artificial Intelligence-Driven Optimization of Gaussian Orbital Expansions via Evolutionary Computing: Applications

Victor García1, Manuel Fernández1

  • 1Departamento de Química-Física, Facultad de Ciencias, Campus Universitario Río San Pedro, Universidad de Cádiz, 11510, Puerto Real, Cádiz, Spain.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|August 13, 2025
PubMed
Abstract

Keywords:
Gaussian orbital expansionsconfined moleculesgenetic algorithmsself‐consistent reaction fieldsimplified box orbitals

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