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Issue 14, 2005
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Analysis of the errors in explicitly correlated electronic structure theory

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Abstract

The explicitly correlated second order Møller–Plesset (MP2-R12) methods perform well in reproducing the last detail of the correlation cusp, allowing higher accuracy than can be accessed through conventional means. Nevertheless in basis sets that are practical for calculations on larger systems (i.e., around triple- or perhaps quadruple-zeta) MP2-R12 fails to bridge the divide between conventional MP2 and the MP2 basis set limit. In this contribution we analyse the sources of error in MP2-R12 calculations in such basis sets. We conclude that the main source of error is the choice of the correlation factor r12. Sources of error that must be avoided for accurate quantum chemistry include the neglect of exchange commutators and the extended Brillouin condition. The generalized Brillouin condition is found not to lead to significant errors.

Graphical abstract: Analysis of the errors in explicitly correlated electronic structure theory

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Publication details

The article was received on 01 Jun 2005, accepted on 06 Jun 2005 and first published on 10 Jun 2005


Article type: Paper
DOI: 10.1039/B507781H
Citation: Phys. Chem. Chem. Phys., 2005,7, 2710-2713
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    Analysis of the errors in explicitly correlated electronic structure theory

    A. J. May, E. Valeev, R. Polly and F. R. Manby, Phys. Chem. Chem. Phys., 2005, 7, 2710
    DOI: 10.1039/B507781H

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