Yuman Hordijk, Steven E. Beutick, Xiaobo Sun, Laurens Groot, Tori Gijzen, Jordi Poater, Trevor A. Hamlin, F. Matthias Bickelhaupt, Célia Fonseca Guerra
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引用次数: 0
Abstract
We present PyOrbb, an open-source, user-friendly Python-based program that automates the analysis and visualization of orbital interaction mechanisms between molecular fragments or reactants, based on quantum-chemical computations with the Amsterdam Density Functional (ADF) program. PyOrbb extracts the essential mixing patterns, presents them in an interactively adjustable orbital interaction diagram, and summarizes all relevant quantitative data in a convenient Excel spreadsheet for further analysis. The tool enables efficient interpretation of chemical bonding across a broad range of systems, including examples from organic, inorganic, and supramolecular chemistry. The application runs on macOS and Windows operating systems. PyOrbb is shown to accurately and rapidly visualize relevant bonding mechanisms from the often-overwhelming output of density functional computations.
期刊介绍：
This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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