PyGlobal: A toolkit for automated compilation of DFT-based descriptors

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...

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Veröffentlicht in:Journal of computational chemistry Jg. 37; H. 16; S. 1505 - 1510
Hauptverfasser: Nath, Shilpa R., Kurup, Sudheer S., Joshi, Kaustubh A.
Format: Journal Article
Sprache:Englisch
Veröffentlicht: United States Blackwell Publishing Ltd 15.06.2016
Wiley Subscription Services, Inc
Schlagworte:
density functional theory
global reactivity descriptors
Matplotlib
Molecules
PyGlobal
Quantum physics
spreadsheet
Spreadsheets
spreadsheet
Matplotlib
PyGlobal
global reactivity descriptors
density functional theory
ISSN:0192-8651, 1096-987X, 1096-987X
Online-Zugang:Volltext
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Zusammenfassung: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. A Python‐based toolkit designed for the purpose of automating the calculation of Global reactivity descriptors such as electronegativity, global hardness, global softness, and chemical potential from the energy values of the highest occupied and lowest occupied molecular orbitals of a molecular system.
Bibliographie:DST FAST TRACK - Startup research grant - No. SB/FT/CS-147/2012 Dt. 27/12/2013
ark:/67375/WNG-Z4TB4P49-2
ArticleID:JCC24356
istex:46A963298DFB1EECC2A708B336358121A9731B46
DST-SERB Ramanujan Fellowship - No. SR/S2/RJN-166/2012
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ISSN:0192-8651
1096-987X
1096-987X
DOI:10.1002/jcc.24356