Faculty for Chemistry and Pharmacy - Group of Prof. Zipse

Overview of Weizmann Theories

Weizmann-n theories (n=1, 2, 3 . . .) are a family of composite techniques developed
by J. M. L. Martin at the Weizmann institute of Science. They have been designed
to reproduce the energies of molecular systems to within chemical accuracy. The
methods vary in computational effort as well as the accuracy obtained for a set
of experimentally known systems (test set). The first member of this family has
fittingly been termed:

Weizmann-1 theory (W1)

and has seen some variation due to using small variations in the basis sets (W1'), particular
versions for open-shell systems (W1U), as well as a more economical version using a reduced
number of diffuse basis functions (W1h).

Further family members include:

Weizmann-2 theory

  • J. M.L. Martin, G. de Oliveira,
    "Towards standard methods for benchmark quality ab initio thermochemistry - W1 and W2 theory"
    J. Chem. Phys. 1999, 111, 1843 - 1856.
  • S. Parthiban, J. M. L. Martin,
    "Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities"
    J. Chem. Phys. 2001, 114, 6014 - 6029.

    Weizmann-3 theory
    A. D. Boese, M. Oren, O. Atasoylu, J. M. L. Martin, M. Kallay, and J. Gauss,
    "W3 theory: robust computational thermochemistry in the kJ/mol accuracy range"
    J. Chem. Phys. 2004, 120, 4129 - 4141.

    Weizmann-4 theory
    A. Karton, E. Rabinovich, J. M.L. Martin, B. Ruscic,
    "W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions"
    J. Chem. Phys. 2006, 125, 144108 - 144117.
    last changes: 16.03.2009, HZ
    questions & comments to: zipse@cup.uni-muenchen.de