About the Workshop
A one-week workshop will be offered by the GPT group of the I3A institute at the University of Zaragoza for students and researchers interested in using electronic structure calculations with the Gaussian G16 software package for thermodynamic and kinetic applications. It will mainly focus on the gas phase.
No previous experience with such calculations is required. However, basic knowledge of quantum mechanics and rate theories is assumed even though these topics will be reviewed.
Río Ebro Campus in University of Zaragoza
María de Luna, 1
Monday to Friday
September 16-20, 2019
It is envisioned that 50 % of the time will be spent on exercises and 50% on lectures (English). Emphasis will be on learning by doing.
- Usage of selected software packages to perform all tasks from creating and visualizing of molecular structures to the calculation of (pressure-dependent) rate coefficients. Besides the Gaussian software as installed on the Supercomputer at I3A, only freely downloadable or homemade software will be used.
- Brief reviews on relevant aspects of:
- Computational Chemistry (quantum mechanics)
- Statistical Thermodynamics
- Transition State, QRRK and RRKM theory
- Master Equations (pressure-dependent reactions)
- Calculation of thermochemical and kinetics properties
- Structure optimization (=> moments of inertia for rotation)
- Frequency calculations (=> IR spectra)
- Energy calculations (Hf, Sf, Cp(T), NASA polynomials)
- Group additivity
- TST rate expressions with tunnelling
- Evans-Polanyi, Rate Rules, Group Additivity for Kinetics
- Pressure-dependent reactions
- Practical aspects
- Identification of best (lowest energy) molecule structures
- Localizing transition states
- Getting reliable results
- Choice of methodology
- Empirical bond additivity corrections to improve enthalpies
- Internal rotors
- Isodesmic (and related) reactions
- Wave function stability
- Data interpretation
- Dealing with calculation errors
Workshop venue location info and gallery
The workshop has limited space available.
After pre-registrations, we will contact with each participant with the payment information to complete the registration.
- Conference rooms
How to arrive
The GPT is headquartered at the Rio Ebro Campus, in the I+D Building (north Zaragoza downtown), at 20 minutes by taxi from the Zaragoza airport or 10 minutes from the train/bus station.
Zaragoza Airport has national and international connections, being at 20 minutes from the Rio Ebro Campus by taxi. There is a bus connection every 30 minutes. You can check all airlines that operate in Zaragoza Airport in this web page: Airlines in Zaragoza Airport.
Zaragoza has an excellent connection with the rest of Spain by bus. You can check the available connections and buy your bus tickets in Zaragoza Central Bus Station web (in Spanish): www.avanzabus.com
Zaragoza has a high speed connection to Madrid and Barcelona (80-90 minutes). You can check the available connections and buy your train tickets in RENFE's web: www.renfe.com
Thermochemical Processes Group (GPT)
AddressRio Ebro Campus, University of Zaragoza
Mariano Esquillor s/n. 50018