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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).
Wavefunction, Inc., founded 1991, developer of Spartan and
ODYSSEY software.
ON-SITE MOLECULAR MODELING WORKSHOPS
TBD
Wavefunction, Inc.,
18401 Von Karman Avenue, Irvine, CA 92612.
$1,000 for Academic attendees
$1,500 for Government and Commercial attendees
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.
Please e-mail us for more information.
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Connecting the Schrödinger equation to practical QM methods, and utilization of molecular mechanics.
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Assessing both “limiting” and practical quantum chemical methods for geometries and reaction energies.
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Formulation of reliable and practical quantum chemical methods for NMR, IR, Raman and UV/vis spectra.
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Description and utilization of graphical models in presentation of molecular structure and properties.
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“Reactant-based” graphical models & transition state models applied to chemical reactivity and selectivity.
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Combining molecular mechanics and quantum chemical models to address conformation.
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“Hands-on” experience with Spartan covering Spartan’18’s major capabilities.