Gaussian Workshop at Ohio Supercomputer Center: June 14-18, 2010

Gaussian, Inc., in conjunction with the Ohio Supercomputer Center (OSC)

at The Ohio State University, is pleased to sponsor "Introduction to

Gaussian: Theory and Practice." Instructors will include Dr. Douglas

Fox (Gaussian, Inc.), Dr. Hrant Hratchian (Gaussian, Inc.), Prof.

George Petersson (Wesleyan University) and Prof. H. Bernhard Schlegel

(Wayne State University). The workshop will take place at the OSC in

Columbus, Ohio, the week prior to the International Symposium on

Molecular Spectroscopy. Researchers at all levels from academic,

government and industrial sectors are welcome.

The workshop will cover the full range of methods available in the

Gaussian 09 package with emphasis on new methods and features that

make Gaussian applicable to an increasingly broad spectrum of research

applications. The workshop is structured to provide an introduction to

electronic structure theory as well as a hands-on review for researchers

active in the field focusing on methods for computing energies,

exploring energy landscapes, studying molecular properties and practical

user considerations. An outline of topics is given below.

Registration is open through Friday, June 4, 2010. Additional details,

including registration forms, are available at:

www.gaussian.com/g_ws/ohio_10.htm.

*** Topical Outline ***

1. Compute Energies

(a) Independent particle models

(b) SCF convergence and stability

(c) Electron correlation

(d) CASSCF

(e) Model chemistry

(f) Compound model chemistries

(g) ONIOM

(h) Solvation

(i) Periodic boundary conditions

2. Explore Energy Landscapes

(a) Geometry optimization I: Minimization

(b) Geometry optimization II: Transition structure optimization

(c) Reaction path following and dynamics

3. Study Molecular Properties

(a) Wavefunction and orbital analysis

(b) Vibrational spectroscopy

(c) NMR and magnetic properties

(d) Chiro-optical spectroscopy

(e) Optical and UV spectra

4. Practical Considerations

(a) Basics of running Gaussian calculations

(b) Output files

(c) Anatomy of a Gaussian input file

(d) Gaussian utility programs

(e) Computational considerations

(f) DFT geometries and frequencies

(g) Summary of standard methods