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Issue 10, 2006
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Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation

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Abstract

We present a parallel implementation of second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation (RI-MP2). The implementation is based on a recent improved sequential implementation of RI-MP2 within the Turbomole program package and employs the message passing interface (MPI) standard for communication between distributed memory nodes. The parallel implementation extends the applicability of canonical MP2 to considerably larger systems. Examples are presented for full geometry optimizations with up to 60 atoms and 3300 basis functions and MP2 energy calculations with more than 200 atoms and 7000 basis functions.

Graphical abstract: Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation

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Publication details

The article was received on 31 Oct 2005, accepted on 09 Jan 2006 and first published on 31 Jan 2006


Article type: Paper
DOI: 10.1039/B515355G
Citation: Phys. Chem. Chem. Phys., 2006,8, 1159-1169

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    Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation

    C. Hättig, A. Hellweg and A. Köhn, Phys. Chem. Chem. Phys., 2006, 8, 1159
    DOI: 10.1039/B515355G

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