Software
Molcas
MOLCAS is a quantum chemistry software which allows an accurate ab initio treatment
of very general electronic structure problems for molecular systems for ground and excited states.
MOLCAS is able to perform standard single reference calculations, like HF, DFT, MP2, CC, CPF etc.
but also multi reference calculations, such as CASSCF, CASPT2, MRCI, for problems such as heavy metals,
photochemistry, etc. For more informations, please visit the Molcas homepage.
Faunus
Faunus is a free object oriented library for classical molecular simulations
written in C++/Python. Besides handling macromolecular solutions in various
ensembles such as NVT, μVT, NPT, Faunus also covers more excotic topics
such as proton fluctuations, arbitrary parallel tempering and hyperspherical geometry.
For more information please visit the
Faunus homepage.
Software development
We have a long tradition for writing in-house computational software - MOLCAS, which is now a commercial program, is one such example. The programming languages span from low level fortran code, through object oriented C++ to Python.