Reinhart Ahlrichs

Research interests

Publications

• Turbomole

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2013 · https://doi.org/10.1002/wcms.1162

• Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

  Physical Chemistry Chemical Physics · 2005 · https://doi.org/10.1039/b508541a

• Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

  The Journal of Chemical Physics · 2003 · https://doi.org/10.1063/1.1627293

• Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation

  The Journal of Chemical Physics · 2003 · 10.1063/1.1567253

• The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations

  The Journal of Chemical Physics · 2002 · 10.1063/1.1507582

• Adiabatic time-dependent density functional methods for excited state properties

  The Journal of Chemical Physics · 2002 · 10.1063/1.1508368

• An efficient implementation of second analytical derivatives for density functional methods

  Chemical Physics Letters · 2002 · 10.1016/s0009-2614(02)01084-9

• Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory

  Journal of the American Chemical Society · 2000 · https://doi.org/10.1021/ja991960s

• Performance of parallel TURBOMOLE for density functional calculations

  Journal of Computational Chemistry · 1998 · 10.1002/(sici)1096-987x(19981130)19:15<1746::aid-jcc7>3.0.co;2-n

• Performance of parallel TURBOMOLE for density functional calculations

  Journal of Computational Chemistry · 1998 · 10.1002/(sici)1096-987x(19981130)19:15<1746::aid-jcc7>3.3.co;2-m

• RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

  Chemical Physics Letters · 1998 · https://doi.org/10.1016/s0009-2614(98)00862-8

• Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

  Theoretical Chemistry Accounts · 1997 · https://doi.org/10.1007/s002140050244

• Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions

  Chemical Physics Letters · 1997 · 10.1016/s0009-2614(96)01343-7

• Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

  Chemical Physics Letters · 1996 · https://doi.org/10.1016/0009-2614(96)00440-x

• Stability analysis for solutions of the closed shell Kohn–Sham equation

  The Journal of Chemical Physics · 1996 · 10.1063/1.471637

• Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)

  Chemical Physics Letters · 1995 · 10.1016/0009-2614(95)00838-u

• Auxiliary basis sets to approximate Coulomb potentials

  Chemical Physics Letters · 1995 · 10.1016/0009-2614(95)00621-a

• Efficient molecular numerical integration schemes

  The Journal of Chemical Physics · 1995 · 10.1063/1.469408

• Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

  The Journal of Chemical Physics · 1994 · https://doi.org/10.1063/1.467146

• Fully optimized contracted Gaussian basis sets for atoms Li to Kr

  The Journal of Chemical Physics · 1992 · https://doi.org/10.1063/1.463096

• Improvements on the direct SCF method

  Journal of Computational Chemistry · 1989 · 10.1002/jcc.540100111

• Electronic structure calculations on workstation computers: The program system turbomole

  Chemical Physics Letters · 1989 · https://doi.org/10.1016/0009-2614(89)85118-8

• The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)

  Chemical Physics Letters · 1988 · 10.1016/0009-2614(88)87388-3

• The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional

  The Journal of Chemical Physics · 1985 · 10.1063/1.448517

• Intermolecular forces in simple systems

  Chemical Physics · 1977 · 10.1016/0301-0104(77)85124-0

Current projects

No projects listed.