WAVEFUNCTION IS PLEASED TO ANNOUNCE
Enhanced with a growing collection of Machine Learning models, the new Spartan'24 1.3 is now available for Windows, Linux, and Macintosh. Seven neural network models add to existing molecular mechanics and the extensive selection of modern quantum chemical models available from Spartan's elegant and highly customizable graphical user interface.
WHERE DO YOU WANT
TO TAKE YOUR CHEMISTRY?
Unsurpassed visualization and modern computational models accessed from the most user-friendly interface in the business. Spartan offers conformational analysis, structure optimization, spectral analysis, graphical surfaces and a wide range of properties provided from state-of-the-art software for your Windows, Macintosh and Linux environment.
CURRENT PROMOTIONS
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Now available, new discounted graduate student licensing. Graduate students can purchase Spartan’24 (up to 16 cores) for $450. Online order only. Students must use an e-mail associated with their college, university, or institution. Subject to verification. Click here to order.
Have an older Spartan version? Click here for a discounted quote request.
NEW RELEASE
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Spartan'24 for Windows, Macintosh & Linux
Version 1.3.0 as of April 2025.
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Click here to securely order from our online store.
WHAT'S NEW
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Machine Learning models
trained to good quality
(empirically corrected)
DFT GIAO NMR shifts
are now available for
1H and 13C centers.
2025, 90, 32, 11478-11485.
Three new “Est. Density Functional Energy” machine learning models are described, assessed, and benchmarked in our latest paper available now: Journal of Computational Chemistry, 2025, 46(12), e70129. Publication Date: May 14, 2025.
The machine learning model “Est. Density Functional” definition, assessment and benchmarking paper has been released: Journal of Chemical Information and Modeling, 2025, 65, 5, 2314-2321. Publication Date February 17, 2025.
We are pleased to announce the publication defining the machine learning model termed “Corrected MMFF”
in the current Spartan’24 release, available from the:
Journal of Computational Chemistry, 2025, 46(1), e70016. Publication Date: January 5, 2025.
Spartan’s empirical corrections improve accuracy of DFT C shifts to within ≈2 ppm for rigid molecules. The multi-step NMR Spectrum protocol, providing C shifts within ≈3.5 - 4 ppm for conformationally flexible molecules is defined and assessed. Journal of Natural Products, 2019, 82, 8, 2299-2306.
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Featured Article: Total synthesis of Chartelline C. Computer assisted with energy, geometry, and NMR
calculations from Spartan’24.
Journal of the American Chemical Society, 2025, 147, 28, 24921-24931.