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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)


Date: 29.09.2009 09:00 - 30.09.2009 16:00
Location: Premises of CSC, Keilaranta 14, Keilaniemi, Espoo.
Language: English
Lecturers: Dr Michael Bearpark (Imperial College London)
Price:
  • 70 euros + VAT (23%) for Finnish academics
  • 210 euros + VAT (23%) for others
The fee includes course materials and morning and afternoon coffee.

Registration

Registration has expired 18.09.2009 16:00
The number of participants is limited and seats are allocated on a "first come, first served" basis. A confirmation email will be sent to the participants about one week before the course. Participants can cancel their registration at latest three business days before the course.

Additional information

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