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A two-day intensive molecular modeling workshop presented as a

mixture of lectures and hands-on activities. Computational models

and strategies underlying the current generation of Spartan

software (Spartan’18 Parallel Suite) will be explored, including: molecular structure, properties, reactivity and selectivity; application of graphical models; calculated spectra (NMR, IR/Raman, UV/vis); conformationally flexible molecules; calculating accurate heats of formation; total energies and thermodynamic and kinetic data; finding and verifying equilibrium and transition state geometries; utilizing the Spartan Spectra & Properties Database (SSPD); access to the Protein Databank (PDB) and Cambridge Structural Database (CSD).

Students Typing at Their Computers
WHO

Wavefunction, Inc., founded 1991, developer of Spartan and

ODYSSEY software. 

WHAT

ON-SITE  MOLECULAR MODELING WORKSHOPS

WHEN

TBD

WHERE

Wavefunction, Inc.,

18401 Von Karman Avenue, Irvine, CA  92612.

​$1,000 for Academic attendees

$1,500 for Government and Commercial attendees

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​Registration fee includes two full days of training, refreshments, breakfast and lunch. All attendees will receive course notes and copies of all Spartan files used in lecture and hands-on examples. Additionally, all attendees are eligible for a 25% discount on a new or upgraded individual license or a 50% discount on renewing maintenance on an individual license.

 

Space is limited. To maximize impact, Wavefunction is limiting attendance to no more than 10 chemists.

CONTACT

​Please e-mail us for more information.

EXPECTATIONS

  • Connecting the Schrödinger equation to practical QM methods, and utilization of molecular mechanics.

  • Assessing both “limiting” and practical quantum chemical methods for geometries and reaction energies.

  • Formulation of reliable and practical quantum chemical methods for NMR, IR, Raman and UV/vis spectra.

  • Description and utilization of graphical models in presentation of molecular structure and properties.

  • “Reactant-based” graphical models & transition state models applied to chemical reactivity and selectivity.

  • Combining molecular mechanics and quantum chemical models to address conformation.

  • “Hands-on” experience with Spartan covering Spartan’18’s major capabilities.

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