Our scientific interest is focussed on the quantum chemical treatment of electronically excited states of small molecules and on properties of clean and adsorbate-covered solid surfaces. Specific subjects are

In theses fields we are

Over the years, a wavefunction based quantum chemical ab initio program package has been developed in our group which is used for numerical calculations at different levels of accuracy: SCF, ROHF, CAS-SCF, CAS-CI, SOC-CI, MR-CI, MC-CEPA. In particular, our MC-CEPA program, which is an approximate multi-reference coupled cluster program, is able to yield results of almost experimental accuracy, even for systems with a complex electronic structure.