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The Journal of Chemical Physics|April 14, 2007
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methodsTomica Hrenar, Hans-Joachim Werner, Guntram Rauhut
The Journal of Physical Chemistry. A|December 1, 2006
Fingerprints of delocalized transition states in quantum dynamicsHermann Frank von Horsten, Guntram Rauhut, Bernd Hartke
The Journal of Chemical Physics|January 3, 2016
Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approachesPatrick Meier, Dominik Oschetzki, Florian Pfeiffer, et al.
The Journal of Chemical Physics|April 15, 2023
Positioning of grid points for spanning potential energy surfaces-How much effort is really needed?Moritz Schneider, Daniel Born, Johannes Kästner, et al.
Frontiers in Chemistry|February 15, 2021
High-Level Rovibrational Calculations on KetenimineMartin Tschöpe, Benjamin Schröder, Sebastian Erfort, et al.
The Journal of Chemical Physics|February 17, 2011
Convergence of vibrational angular momentum terms within the Watson HamiltonianMichael Neff, Tomica Hrenar, Dominik Oschetzki, et al.
Physical Chemistry Chemical Physics : PCCP|March 15, 2013
Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranesLucia Dienberg, Julia Haug, Guntram Rauhut, et al.
The Journal of Chemical Physics|May 17, 2014
Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculationsPatrick Meier, Dominik Oschetzki, Robert Berger, et al.
The Journal of Chemical Physics|February 8, 2013
Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations?Florian Pfeiffer, Guntram Rauhut, David Feller, et al.
The Journal of Chemical Physics|March 3, 2019
Vibrational analysis of methyl cation-Rare gas atom complexes: CH3 +-Rg (Rg = He, Ne, Ar, Kr)Jan Meisner, Philipp P Hallmen, Johannes Kästner, et al.
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