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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-12-01
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| Series: | Algorithms |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1999-4893/16/1/6 |