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: | , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
MDPI AG
2021
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| Acceso en línea: | https://doaj.org/article/52910e91cd6f449c897d8650b4537be8 |
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