Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors

Various methods (Hartree–Fock methods, semi-empirical methods, Density Functional Theory, Molecular Mechanics) used to optimize a molecule structure feature the same basic approach but differ in the mathematical approximations used. The geometry optimization procedure calculates the energy at an ini...

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Autores principales: Donatella Bálint, Lorentz Jäntschi
Formato: article
Lenguaje:EN
Publicado: MDPI AG 2021
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Acceso en línea:https://doaj.org/article/52910e91cd6f449c897d8650b4537be8
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