Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations. - Guntram Rauhut; Timothy Clark (J. Comput. Chem., 1993)

The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials. - Bernd Beck; Guntram Rauhut; Timothy Clark (J. Comput. Chem., 1994)

Combined ab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide. - Guntram Rauhut (J. Comput. Chem., 1996)

Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan. - Guntram Rauhut; Andrzej A. Jarzecki; Peter Pulay (J. Comput. Chem., 1997)

Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations. - Guntram Rauhut; Peter Pulay; Hans-Joachim Werner (J. Comput. Chem., 1998)

Efficient Calculation of Multi-dimensional Potential Energy Surfaces of Molecules and Molecular Clusters. - Michael Neff; Dominik Oschetzki; Yuriy Yudin; Yevgen Dorozhko; Natalia Currle-Linde; Michael M. Resch; Guntram Rauhut (High Performance Computing in Science and Engineering, 2013)

Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum terms. - Tina Mathea; Guntram Rauhut (J. Comput. Chem., 2021)

Advances in vibrational configuration interaction theory - part 2: Fast screening of the correlation space. - Tina Mathea; Taras Petrenko; Guntram Rauhut (J. Comput. Chem., 2022)

Quantum chemical rovibrational analysis of aminoborane and its isotopologues. - Moritz Schneider; Guntram Rauhut (J. Comput. Chem., 2023)