Guntram Rauhut

Overview

Best Publications

• Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

  Guntram Rauhut;Peter Pulay

  2744
  Citations

• Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data

  Detlev Figgen;Guntram Rauhut;Michael Dolg;Hermann Stoll

  1093
  Citations

• The Molpro quantum chemistry package.

  Hans-Joachim Werner;Peter J. Knowles;Frederick R. Manby;Joshua A. Black

  1007
  Citations

• Efficient calculation of potential energy surfaces for the generation of vibrational wave functions

  Guntram Rauhut

  424
  Citations

• Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n, n = 2−4

  Martin Schütz;Guntram Rauhut;Hans-Joachim Werner

  310
  Citations

• Toward large scale vibrational configuration interaction calculations.

  Michael Neff;Guntram Rauhut

  280
  Citations

• Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals

  Guntram Rauhut;Steve Puyear;and Krzysztof Wolinski;Peter Pulay

  280
  Citations

• Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory

  Adel El Azhary;Guntram Rauhut;Peter Pulay;Hans-Joachim Werner

  256
  Citations

• A numerical self-consistent reaction field (SCRF) model for ground and excited states in NDDO-based methods

  Guntram Rauhut;Timothy Clark;Thomas Steinke

  239
  Citations

• Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory.

  Guntram Rauhut;Gerald Knizia;Hans Joachim Werner

  213
  Citations

• Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802]

  Guntram Rauhut;Peter Pulay

  192
  Citations

• Configuration selection as a route towards efficient vibrational configuration interaction calculations.

  Guntram Rauhut

  171
  Citations

• A comparison of metallophilic attraction in (X–M–PH3)2(M = Cu, Ag, Au; X = H, Cl)

  Lilia Magnko;Marcus Schweizer;Guntram Rauhut;Martin Schütz

  141
  Citations

• Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins

  Guntram Rauhut;Peter Pulay

  134
  Citations

• Analytical energy gradients for local coupled-cluster methods

  Guntram Rauhut;Hans-Joachim Werner

  117
  Citations

• INTEGRAL TRANSFORMATION WITH LOW-ORDER SCALING FOR LARGE LOCAL SECOND-ORDER MOLLER-PLESSET CALCULATIONS

  Guntram Rauhut;Peter Pulay;Hans-Joachim Werner

  115
  Citations

• Six-dimensional dynamics study of reactive and non reactive scattering of H2 from Cu(111) using a chemically accurate potential energy surface

  C. Díaz;R. A. Olsen;D. J. Auerbach;G. J. Kroes

  114
  Citations

• Multi-level vibrational SCF calculations and FTIR measurements on furazan

  Klaus Pflüger;Monika Paulus;Stefan Jagiella;Tobias Burkert

  113
  Citations

• Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations

  Sandra Heislbetz;Guntram Rauhut

  107
  Citations

• Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods.

  Tomica Hrenar;Hans-Joachim Werner;Guntram Rauhut

  106
  Citations

• A combined variational and perturbational study on the vibrational spectrum of P2F4

  Guntram Rauhut;Tomica Hrenar

  101
  Citations

• Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes

  Peng Zhang;Mauro Perfetti;Mauro Perfetti;Michal Kern;Philipp P. Hallmen

  95
  Citations