Gaussian workshop
The Gaussian workshop will cover methods available in the Gaussian 09 package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of research applications. The workshop will be presented by representatives of Gaussian, Inc.
The workshop consists of lectures and hands-on sessions. A tentative topic list is as follows:
- What's new in Gaussian09
- Gaussian Output and Additional Input
- Geometry Optimization: Methods for Minima
- Geometry Optimization: Transition States
- Model Chemistry Calculations Using Gaussian
- The ONIOM Hybrid Method
- Periodic Boundary Conditions
- Predicting Molecular Properties
- Reaction Field Models of Solvation
- Do You Have Problems with SCF Stability and SCF Convergence?
- Estimating Resource Requirements
The workshop will be structured based on the needs of the participants, so please tell your own interests in the registration form and how experienced user of Gaussian you are!
Program
Time |
Day 1 (Tuesday 29th) |
|
09:00 – 09:30 |
Coffee |
|
09:30 – 09:40 |
Welcome + General Introduction (Dr Johanna Blomqvist / CSC) |
|
09:40 – 10:00 |
SOMA2 modelling environment and Gaussian (Dr Tapani Kinnunen / CSC) |
|
10:00 – 11:00 |
Energies & Geometries I + II |
|
11:00 – 12:00 |
GaussView Demo Practical session 1 - Basic GaussView / Advanced Building |
|
12:00 – 13:00 |
Lunch break |
|
13:00 – 13:45 |
Properties & Resources |
|
13:45 – 14:30 |
Solvation & Modelling large molecules |
|
14:30 – 14:45 |
Coffee |
|
14:45 – 16:00 |
Practical session 2 - The Cope Rearrangement (Opt, TS, Frequencies, QST2 & QST3, IRC) |
Time |
Day 2 (Wednesday 30th) |
|
|
09:00 – 09:30 |
Coffee |
|
|
09:30 – 11:00 |
G09: Ground & Excited States G09: Exploring Potential Energy Surfaces G09: Properties |
|
|
11:00 – 12:00 |
Practical session 3 - The Cope Rearrangement (Opt, TS, Frequencies, QST2/QST3, IRC) |
|
|
12:00 – 13:00 |
Lunch break |
|
|
13:00 – 14:00 |
G09: Solvation G09: Modelling large molecules |
|
|
14:00 – 14:30 |
Practical session 4 - Solvation - NMR - Excited states (CIS & TDDFT) - ECP/GEN - ONIOM |
|
|
14:30 – 14:45 |
Coffee |
|
|
14:45 – 16:00 |
Practical session 4 (continued) |
|
- 70 euros + VAT (23%) for Finnish academics
- 210 euros + VAT (23%) for others
