ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations

Abstract

The processing of the input and output files of quantum chemical calculations often necessitates a spreadsheet as a key component of the workflow. Spreadsheet packages with a built-in programming language editor can automate the steps involved and thus provide a direct link between processing files and the spreadsheet. This helps to reduce user-interventions as well as the need to switch between different programs to carry out each step. The ExcelAutomat tool is the implementation of this method in Microsoft Excel (MS Excel) using the default Visual Basic for Application (VBA) programming language. The code in ExcelAutomat was adapted to work with the platform-independent open-source LibreOffice Calc, which also supports VBA. ExcelAutomat provides an interface through the spreadsheet to automate repetitive tasks such as merging input files, splitting, parsing and compiling data from output files, and generation of unique filenames. Selected extracted parameters can be retrieved as variables which can be included in custom codes for a tailored approach. ExcelAutomat works with Gaussian files and is adapted for use with other computational packages including the non-commercial GAMESS. ExcelAutomat is available as a downloadable MS Excel workbook or as a LibreOffice workbook.

Ion‐Pair SN2 Reaction of OH− and CH3Cl: Activation Strain Analyses of Counterion and Solvent Effects

“…Visualization and generation of molecular structures were facilitated with GaussView and Chemcraft graphical user interface software, and figures were prepared with the CYLview software. The processing of input and output files was facilitated using ExcelAutomat …”

autoDIAS: a python tool for an automated distortion/interaction activation strain analysis

“…While an excellent tool for the use with ADF it is limited to this electronic structure program. Recently Laloo et al published an extension to the ExcelAutomat [42] that aims for preparation of input files and plotting of the resulting data. [43] While this makes good progress toward automation of the process, it does not provide a fully automated integration of a DIAS analysis and is limited in features.…”

DFT exploration of [3 + 2] cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl methacrylate

“…Density functional theory (DFT) method was used to carry out all the quantum chemical computations within Gaussian 09 soware suite 23 running on Gridchem, [24][25][26] whereas the processing of input and output les were done with ExcelAutomat. 27 Geometry optimisation of the reactants, TSs and CAs, was performed using the B3LYP functional 28,29 together with the 6-31G(d) basis set. 30 in the gas phase, tetrahydrofuran (THF) and ethanol (EtOH) as solvents.…”