ExcelAutomat facilitates the processing of input and output files of quantum chemical calculations using MS Excel and/or LibreOffice Calc spreadsheet packages. ExcelAutomat can be used as:

(a) a spreadsheet-based graphical user-interface with predefined options (e.g. parse files and track fileID),

(b) library (based on Visual Basic for Application) for customised tasks, and

(c) framework to add other features not currently supported.

ExcelAutomat is compatible with Gaussian, GAMESS and Quantum Espresso. Developers can use the framework to add codes to support other features and other computational chemistry packages. A range of computational chemistry packages are also supported via the interface with cclib python library.

Please cite ExcelAutomat if you use the tool in your scientific work.

ExcelAutomat and Distortion/Interaction-Activation Strain Model

ExcelAutomat 1.3 facilitates analyses involving the distortion/interaction-activation strain model (D/I-ASM).

ExcelAutomat 1.3 can be downloaded from the Download section.

Video tutorials are available in the Tutorials section.

The published article can be viewed at: Complementary link.

The related cover image can be viewed at: link.

News:

• December 2018 - The final article entitled "ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction‐activation strain model" is now published in an issue, and has a related cover image.
• August 2018 - Our article entitled "ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction‐activation strain model" is published as early bird view in the Journal of Computational Chemistry. The full article can be viewed at: Complementary link.
• July 2018 - ExcelAutomat 1.3 (with analyses for D/I-ASM) is now available.
• March 2018 - ExcelAutomat 1.2 (with analyses for NBO) is now available.
• March 2018 - Conference Proceeding in International Conference on Chemistry, Chemical Engineering and Chemical Process (CCECP 2018).
• July 2017 - Our article entitled "ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations" is published in the Journal of Computer-Aided Molecular Design.