CHBC Faculty Publications

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Author: Rauhut, Guntram

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TitlePublication NamePub. TypeYear
Integral transformation with low-order scaling for large local second-order Moller-Plesset calculationsJournal of Computational ChemistryJournal Article1998
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxanJournal of Computational ChemistryJournal Article1997
Local second-order calculation of correlation energy in large molecules and clusters.Abstracts of Papers of the American Chemical SocietyAbstract1997
Considerations regarding the local treatment of laplace transform MPPTChemical Physics LettersJournal Article1996
Combined ab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxideJournal of Computational ChemistryJournal Article1996
Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using gauge-including atomic orbitalsJournal of Physical ChemistryJournal Article1996
Identification of Isomers from Calculated Vibrational-Spectra - a Density-Functional Study of Tetrachlorinated DibenzodioxinsJournal of the American Chemical SocietyJournal Article1995
Transferable Scaling Factors for Density-Functional Derived Vibrational Force-FieldsJournal of Physical ChemistryJournal Article1995
Potential Symmetry-Breaking, Structure and Definite Vibrational Assignment for Azulene - Multiconfigurational and Density-Functional ResultsJournal of Chemical PhysicsJournal Article1995
Modeling Localized Electron-Pair Correlation EnergiesJournal of Chemical PhysicsJournal Article1995