Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions
Adrian L. Batista-Planas, Ernesto Quintas-Sánchez, Richard Dawes
TL;DR
Long-range-fit is a software package that automates the study of long-range molecular interactions, making it easier to model molecular systems.
Contribution
The software provides an automated, high-order, and symmetry-adapted method for generating long-range interaction terms.
Findings
All terms up to 15th order were derived and implemented without approximations.
The software supports symmetry adaptation for all molecular point-group symmetries.
The potential energy surface is compatible with various representations of close interactions.
Abstract
Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactionswith electrostatic, induction, and dispersion as the main componentsplay a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction…
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Taxonomy
TopicsCrystallography and molecular interactions · Advanced Chemical Physics Studies · Advanced Physical and Chemical Molecular Interactions