Algorithmic Design of Geometric Data for Molecular Potential Energy Surfaces

A code <i>MolecGeom</i>, based on algorithms for stepwise distortions of bond lengths, bond angles and dihedral angles of polyatomic molecules, is presented. Potential energy surfaces (PESs) are curated in terms of the energy for each molecular geometry. PESs based on the Born–Oppenheime...

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發表在:	Algorithms
Main Authors:	Ahyssa R. Cruz, Walter C. Ermler
格式:	Article
語言:	英语
出版:	MDPI AG 2022-12-01
主題:	vibrational-rotational analysis potential energy surfaces internal displacement coordinates
在線閱讀:	https://www.mdpi.com/1999-4893/16/1/6