Royal Society of Chemistry London (North India Section) is pleased to announce that the workshop "Introduction to Gaussian: Theory and Practice” will be held at the Hotel Connaught in New Delhi, India from December 17th through 21st, 2012. The workshop is co-hosted by Gaussian, Inc., SCUBE Scientific Software Solutions (P) Ltd., the Green Chemistry Network Center, University of Delhi. Researchers at all levels from academic and industrial sectors are welcome.
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, and will focus on methods for computing energies, exploring energy landscapes, studying molecular properties, and practical user considerations. An outline of workshop topics:
Compute Energies: Independent Particle Models, SCF Convergence and Stability, Electron Correlation Methods, CASSCF, Model Chemistry, Compound Model
Chemistries, Using ONIOM, Solvation, Periodic Boundary Conditions
Explore Energy Landscapes: Geometry Optimization I: Minimization, Geometry Optimization II: Transition structure optimization, Reaction Path Following and Dynamics
Study Molecular Properties: Wavefunction and Orbital Analysis, Vibrational Spectroscopy, NMR and Magnetic Properties, Chiro-Optical Spectroscopy, Optical & UV Spectra
Practical Considerations: Basics of Running Gaussian Calculations, Output Files, Anatomy of a Gaussian Input File, Gaussian Utility Programs, Computational
Considerations, DFT Geometries and Frequencies, Summary of Standard Methods.
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, and will focus on methods for computing energies, exploring energy landscapes, studying molecular properties, and practical user considerations. An outline of workshop topics:
Compute Energies: Independent Particle Models, SCF Convergence and Stability, Electron Correlation Methods, CASSCF, Model Chemistry, Compound Model
Chemistries, Using ONIOM, Solvation, Periodic Boundary Conditions
Explore Energy Landscapes: Geometry Optimization I: Minimization, Geometry Optimization II: Transition structure optimization, Reaction Path Following and Dynamics
Study Molecular Properties: Wavefunction and Orbital Analysis, Vibrational Spectroscopy, NMR and Magnetic Properties, Chiro-Optical Spectroscopy, Optical & UV Spectra
Practical Considerations: Basics of Running Gaussian Calculations, Output Files, Anatomy of a Gaussian Input File, Gaussian Utility Programs, Computational
Considerations, DFT Geometries and Frequencies, Summary of Standard Methods.
