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
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
- 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.
Application procedure: Applicants are asked to complete an
Application deadline: April 17,
2009 (successful applicants will
be notified by April 20, 2009)