Comment on: ``Efficient calculation of canonical MP2 energies'', [P. Pulay, S. Saebø, K. Wolinski, Chem. Phys. Lett. 344 (2001) 543--552]

Andreas Köhn
Universität Karlsruhe, Institut für Physikalische Chemie, Lehrstuhl für Theoretische Chemie, Kaiserstraße 12, D-76128 Karlsruhe, Germany

Christof Hättig
Forschungszentrum Karlsruhe, Institute of Nanotechnology, P.O. Box 3640, D-76021 Karlsruhe, Germany

Chem. Phys. Lett.358, 350-353 (2002)
(Received 14 December 2001, in final form 31 January 2002)

Accuracy and efficiency of the resolution of the identity approximation in second-order Møller-Plesset perturbation theory (RI-MP2) are reassessed in the light of the new MP2 code by Pulay et al. It is demonstrated that with the RI approximation considerable computational savings can be achieved, especially for larger basis sets of triple-zeta and higher quality. The error introduced by the RI approximation has to be viewed in comparison with the one-electron basis set error. It is shown that this error is insignificant if optimized auxiliary basis sets are used.

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