Computer Aided Chemistry

Description

SCIGRESS is a desktop computer molecular modeling software designed for experimental chemists conducting research in life science, materials and chemistry, as well as for undergraduate and graduate educators. The program package allows users to build and visualize molecules in 3D, to compute NMR, IR and UV-visible spectra, to find transition states, to visualize structures from X-ray crystallography, to predict physical and chemical properties of compounds, to handle proteins, crystals, polymers, materials, and much more.

See the YouTube videos: https://www.youtube.com/channel/UCSaZiSP0nEUS0Mo7jQ6RiuQ

Electronic structure methods in SCIGRESS include Extended Hückel theory (for all elements), ZINDO and MO-S (primarily for UV-visible spectra) and MO-G. MO-G, a refinement of MOPAC, covers all main group elements and many metals, with an extensive choice of models including PM6, PM5, AM1, PM3, MINDO/3, and MNDO. It also includes the COSMO solvent model and d-orbitals for transition metals. SCIGRESS quantum chemistry methods facilitate the study of kinetics and thermodynamics, and the prediction of many physical and chemical properties. In addition, SCIGRESS can transparently run and visualize results from the third party programs: ADF, GAMESS, Gaussian, PHASE, MOPAC2009, and CONFLEX7.

The software runs on Windows, Linux, and MacOS platforms.

For more information and additional downloadable items, please visit: https://www.fqs.pl/en/chemistry/products/scigress.
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Licenses

EPFL has purchased a renewable annual academic site license. This allows us to distribute the software to anyone associated with our university. Students, postdocs and staff members within EPFL are thus entitled to install and use the software on university-owned machines and on their own personal computers (at EPFL or at home), for academic purposes only (research and/or education).
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Software Installation

The installers for the current versions (V3.5.0) are available for download through the following links. Choose the one that is appropriate to your operating system. If you’re using the latest version of Chrome, you might have a problem with downloading the installers. We recommend you copy the link from the e-mail and open it in a new tab. If you’re using a different web browser, there should be no problem.
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SCIGRESS Windows
SCIGRESS Linux
SCIGRESS MacOS
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The license key can be obtained by sending an empty E-mail message from your epfl account to [email protected], mentioning exactly “Scigress license key” as the subject in the message heading.

Enter the license key into the ‘Personnal license key’ box when prompted. To update the license key, start the software, go to the Help menu / Update license, and enter the code into the ‘Personnal license key’ box. The license will only be valid for versions V3.5.0 and V3.5.3 until Dec. 31, 2023.
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Scigress Ressources

Scigress brochure(.pdf, 9.2 MB)
Tutorial
(“Getting started”, .pdf, 2.3 MB)

Teaching with Scigress(.pdf, 7.3 MB)