ExcelAutomat 1.2: Automation of Natural Bond Order Analysis and Extraction of Electronic Energies from Quantum Chemical Calculations

DOI: 10.5176/2301-3761_CCECP18.47

Authors: JALAL.ZA.LALOO, NANDINI.SAVOO, NASSIRAH.LALOO, LYDIA.RHYMAN, PONNADURAI.RAMASAM

Abstract:

The ExcelAutomat 1.1 tool (J. Z. A. Laloo, N. Laloo, L. Rhyman and P. Ramasami, J Comput Aided Mol Des. 2017, 31, 667-673) facilitates the extraction of molecular parameters from the output files of quantum chemical calculations. The tool is written in Visual Basic for Application programming language, which is integrated in spreadsheet packages such as Microsoft Excel and LibreOffice Calc. This paper presents the update of ExcelAutomat 1.2 to include routines for natural bond order analysis (natural charge and Wiberg bond order) and compilation of the electronic energies from text-based output files. These automated principles may be customised for specific requirements.

Keywords: ExcelAutomat, VBA, NBO, Automation, Computational Chemistry