This 5-day workshop is an hands-on training on MOLCAS, a quantum chemistry software package.MOLCAS is a research tool for scientists, and was developed by the Lund quantum chemistry group. The basic philosophy behind MOLCAS is to develop methods that will allow an accurate ab initio treatment of very general electronic structure in small 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 8 hours of lectures and 17 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 7.2, 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.
- Multiconfigurational approaches.
- Structure optimizations.
- Calculation of properties.
- Solvent effects in quantum chemistry.
- Case studies: bring your own problem.
- MOLCAS as a development platform.
The workshop labs will make use of computers, where simple calculations will be run. Participants are requested to bring their own portable computer for this purpose.
Lectures and computer sessions will be given by different MOLCAS authors from the Department of Theoretical Chemistry of Lund University, Sweden and the Institute of Molecular Science of the University of Valencia.
Please note that due to the format of this workshop, space is limited to 35 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.