First-Principles Molecular Structure Search with a Genetic Algorithm

  title={First-Principles Molecular Structure Search with a Genetic Algorithm},
  author={Adriana Supady and Volker Blum and Carsten Baldauf},
  journal={Journal of chemical information and modeling},
  volume={55 11},
The identification of low-energy conformers for a given molecule is a fundamental problem in computational chemistry and cheminformatics. We assess here a conformer search that employs a genetic algorithm for sampling the low-energy segment of the conformation space of molecules. The algorithm is designed to work with first-principles methods, facilitated by the incorporation of local optimization and blacklisting conformers to prevent repeated evaluations of very similar solutions. The aim of… 

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