Ab Initio

We have experience in performing ab initio calculations with wave function and DFT methods. We use wave function based methods to investigate the electronic structure of the ground state and the excited states. We can investigate the role of dynamical or static electron correlation in systems.

It is vitally important to know which electronic configurations contribute to a particular state of a system before properties can be calculated. With this knowledge it is possible to gauge which level of theory or which DFT functional  might be appropriate to study system’s properties and behaviour. Using these methods we can look at a variety of interesting properties including but not limited to: ground and excited state properties, absorption spectra, magnetic properties, instabilities, …

Relevant techniques:
ab initio, CASSCF, CASPT2, RHF, UHF, ROHF, DFT (classic or with hybrid functionals

Open shell singlet SOMO orbitals of m-xylylene.

Triplet SOMO orbitals of m-xylylene.

We offer Scientific Consulting Services