Quantum Chemical Simulations of molecular systems are widespread. They are used, e.g., in chemistry, biochemistry, biotechnology, materials science, and nanotechnology and range from fundamental research to industry. Many properties predicted by QM calculations on the molecular scale can be directly compared to experimental data, e.g. molecular structures, molecular spectra, thermodynamic and kinetic quantities relevant in chemistry and biochemistry, as well as many electrical or magnetic properties of molecules. Most of such simulations are currently carried out using density functional theory (DFT), but for quantitative predictions accurate wave function methods such as coupled-cluster (CC) theory are needed. In recent years, there has been tremendous progress to make such high-level methods more accurate, and applicable to larger molecular systems. In particular, this can be achieved by local and explicit correlation approaches, as well as by hybrid methods such as combinations of molecular mechanics and quantum mechanics (QM/MM).
MOLPRO (see www.molpro.net) is a widely used quantum chemistry package that includes many such methods, ranging from Hartree-Fock and DFT to highly sophisticated methods like explicitly correlated coupled-cluster theory and multi-reference configuration interaction. The workshop will cover a wide range of methods and applications that can be carried out using MOLPRO. This is a continuation of a previous series of MOLPRO workshops that have been held during the last decade in Germany, England, China, Japan, Tunisia, and Morocco.