title: PyGlobal: A toolkit for automated compilation of DFT-based descriptors.
abstract: Density Functional Theory (DFT)-based Global reactivity descriptor calculations have emerged as powerful tools for studying the reactivity, selectivity, and stability of chemical and biological systems. A Python-based module, PyGlobal has been developed for systematically parsing a typical Gaussian outfile and extracting the relevant energies of the HOMO and LUMO. Corresponding global reactivity descriptors are further calculated and the data is saved into a spreadsheet compatible with applications like Microsoft Excel and LibreOffice. The efficiency of the module has been accounted by measuring the time interval for randomly selected Gaussian outfiles for 1000 molecules. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Department of Chemistry, Institute of Chemical Technology, Nathalal Parekh Marg, Matunga, Mumbai, 400019, India.
authors.forename: Shilpa R
authors.initials: SR
authors.lastname: Nath
authors.affiliation: Department of Chemistry, Institute of Chemical Technology, Nathalal Parekh Marg, Matunga, Mumbai, 400019, India.
authors.forename: Sudheer S
authors.initials: SS
authors.lastname: Kurup
authors.affiliation: Department of Chemistry, Institute of Chemical Technology, Nathalal Parekh Marg, Matunga, Mumbai, 400019, India.
authors.forename: Kaustubh A
authors.initials: KA
authors.lastname: Joshi
keywords: Matplotlib; PyGlobal; density functional theory; global reactivity descriptors; spreadsheet