Educational Technology Services at UCSD has generously agreed to fund a university site license for Spartan, the computational chemistry software package. This means that any faculty, staff, or student can download Spartan and run the program on their computer, provided they are connected to the campus network, either directly or via the UCSD VPN service. The license is only funded for one year and the purchase will be revaluated at the end of that period.

Spartan is a computational chemistry program from Wavefunction that is in widespread use in academia for instructional and research endeavors across a number of disciplines. Spartan has the best graphical user interface for the “building” of molecular structures, including complex biomolecules and weakly bound aggregates, and greatly simplifies the setup, execution, and analysis of calculations. Spartan implements a wide variety of modern computational methods, including semi-empirical, Hartree-Fock, and DFT methods, for ground and excited state species as well as transition states. All methods beyond molecular mechanics and semi-empirical utilize the latest Q-Chem computational engines. It is available for the Windows, Macintosh, and Linux platforms and can utilize multiple cores (up to 16 cores but ask if you need more) for some calculations. It also incorporates extremely powerful visualization tools to represent molecular orbitals, vibrational modes, electrostatic potentials, and calculated spectra and energy levels. Spartan is also compatible with a number of other common file formats in computational chemistry (e.g. .cif, .smi, .mol, .mol2). For example, Spartan can directly download PDB files from the RCSB Protein Data Bank. Because of its widespread adoption, there are a number of text and work books available that have example calculations, some available directly from Wavefunction. The program also includes an Activities menu with Tutorials and Topics that provide further information and the built-in user manual has many other useful exercises. The Spartan software could be used by researchers as well as instructors and students in a variety of courses.

The Spartan@UCSD website has information about how to download and license Spartan, instructional documents, tutorial videos, tips, example handouts, and useful links.

Updates

• A new example computational project for organic chemistry laboratory (courtesy of Prof. Jeremy Klosterman)

• Spartan`24 has been released for the Windows platform. Check out the latest iteration from Wavefunction which can be downloaded here. MacOS and Linux versions should soon follow.

• The computational chemistry handout for CHEM 6 has been updated to include a Spartan tutorial section.

• Spartan`24 is scheduled to be released soon and will be available to the UCSD user community. A brochure detailing some of the new features in the update, which include neural network capability for determing conformer distributions and NMR spectra of flexible molecules, has been posted on the About Spartan page.

• 1/19/24 Two tutorial videos on NMR calculations

• A remote Spartan computational server is now available, with support from the Department of Chemistry and Biochemistry! The server, located at spartanserver.ucsd.edu, accepts remote submission of computational jobs from your personal computer. The server is very capable and can handle computationally intensive jobs that might otherwise be intractable on your hardware. Directions for accessing the Spartan server are on the Using Spartan page. Anyone at UCSD can utilize the Spartan server.

• Did you know Spartan`20 can act as a remote server for computational jobs? This is a great way to leverage more powerful hardware. Instructions for setting up the server are here.

• Tutorial video on the peptide builder

• Tutorial video on spectral graph manipulation

• Tutorial video on excited state calculations

• Links to Spartan keywords and FAQs