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G. Rauhut

Theoretical Spectroscopy Group

Our research focusses mainly on the development of accurate quantum chemical methods as needed for a reliable prediction of spectroscopic properties of small molecules and molecular clusters (<25 atoms). It is the efficient and automated simulation of infrared, Raman, resonance Raman, photoelectron or photoionization spectra within a fully anharmonic framework and the account of high-order correlation effects, which dominates our work. All methods developed in our group are available in the Molpro program package.

Guntram Rauhut

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Apl. Prof. Dr.

Guntram Rauhut

Group Leader