Our research focuses 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. Further details are provided here.
Guntram Rauhut
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Guntram Rauhut
Prof. Dr.Group Leader
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- Room 8.104, Pfaffenwaldring 55, 70569-Stuttgart