MoCalc2012

MoCalc2012, currently at its latest version 3.0.0.0, offers a simple yet efficient graphical user interface tailored for MOPAC, GAMESS(US), Firefly, and ORCA. Developed by Michael Kausch, this tool stands out in the Education category, specifically under Science Tools. With MoCalc2012.exe, users can seamlessly integrate their favorite molecule editors, such as Avogadro or ACD's ChemSketch, for input generation.

One of the program’s standout features includes the ability to load molecules from files or even import them from internet databases. It supports various input types including 2D, 3D, SMILES/Inchi-structures, as well as crystallographic data, providing a flexible environment for various molecular modeling needs. Users will appreciate the extensive filtering options that facilitate handling files containing multiple structures.

The tool's optimization capabilities are robust, featuring MM-based optimization and a conformer search prior to performing molecular orbital calculations. This ensures that users can achieve precise calculations with minimal effort.

MoCalc2012 is compatible with a wide range of operating systems, including Windows XP, 7, 8, 10, and 11, making it accessible to a large audience. Previous versions of the program include 3.0, and 2.3, demonstrating its evolution and ongoing improvements.

Pros:

• Supports a variety of molecular input types.
• Extensive filtering options for complex files.
• Integration with popular molecule editors.
• Widely compatible across multiple Windows OS versions.
• Free to download.

You may want to check out more software, such as f x -Viewer, Trachtenberg Speed Math or Pocket Stars, which might be related to MoCalc2012.