Volker Staemmler
Professor (C2), retired
Tel. ++49-234-32-26752
email: volker.staemmler@theochem.ruhr-uni-bochum.de
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
- Spectroscopic properties of small molecules
- Magnetic exchange coupling in transition metal complexes
- X-ray emission and absorption spectra of molecules and solids
- Adsorption of small molecules on oxide surfaces
In theses fields we are
- developing and improving quantum chemical ab initio methods which allow for accurate calculations
- performing numerical applications to specific systems and problems
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.
