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Training Workshop on Computational Quantum Chemistry

October 5th, 2011


Training Workshop on Computational Quantum Chemistry
16-20 January 2012,
Department of Chemistry – Angstrom, Uppsala University,
Uppsala, Sweden.

This 5-day workshop is an hands-on training with the quantum chemistry MolcasWorkshop7 software package MOLCAS. The basic philosophy behind MOLCAS is the accurate ab initio treatment of very general electronic structure in medium sized molecules in both ground and excited states, to more versatile procedures applied to systems of large size.

The workshop is aimed at users and potential users of the MOLCAS suite. The workshop will consist of 10 hours of lectures and 25 hours of practical sessions. Participants are  encouraged to bring their own problems to solve. Researchers interested in using MOLCAS as a platform to implement their own software are also welcome. The workshop is structured is based on problem solving. Main topics to be covered include:

  • overview of MOLCAS 7.6, its possibilities, capabilities, and easy ways to handle installation
  • run calculations, and interpret results
  • how to design a quantum chemical calculation with MOLCAS: geometries, basis sets, input building
  • overview of single-reference methods
  • multi-configurational approaches
  • structure optimizations
  • calculation of properties
  • solvent effects in quantum chemistry
  • case studies: bring your own problem
  • MOLCAS as a development platform
  • demonstration of GUI for MOLCAS.

The workshop labs will make use of computers, where simple calculations will be run. Lectures and computer sessions will be given by MOLCAS authors from the Department of Theoretical Chemistry of Lund University, and the Department of Chemistry – Angstrom, the Theoretical Chemistry Programme, Uppsala University.

Please note that due to the format of this workshop, space is limited to 30 participants. Successful applicants are selected based on qualification and research goals.

Prerequisites: Participants should have a background in quantum chemistry and some experience in scientific computing.

Registration fee: 3500 SEK

Registration fee includes: printed material, lunches, and coffee breaks.

All participants will receive 1-year Academic group license for MOLCAS free of charge. If a participant (or participants) belongs to a group which currently holds an Academic group license for MOLCAS – the group will receive a prolongation of existent license for a period of 1 year.

Registration deadline: December 1, 2011 (successful applicants will be notified by December 15, 2011)

File registration to roland.lindh@kvac.uu.se, send email with the subject “7th MOLCAS workshop”. File registration with personal information as name, affiliation and supervisor (if PhD student or post doc).

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