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Issue 46, 2007
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Performance of spin-component-scaled Møller–Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions

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Abstract

An examination of the performance of density-fitted, spin-component-scaled, second-order Møller–Plesset theory (SCS-MP2), SCS-MP2 with parameters optimized for nucleic acids (SCSN-MP2), and their local-correlation variants, SCS-LMP2 and SCSN-LMP2, is presented for the sandwich and T-shaped benzene dimers, the methane–benzene and H2S–benzene complexes, and the methane dimer over entire potential energy curves. These are compared to benchmark-quality estimates of the complete-basis-set limit for coupled-cluster theory through perturbative triple excitations, CCSD(T)/CBS. With the exception of the methane dimer, SCSN-LMP2/CBS tends to outperform SCS-LMP2/CBS with maximum relative errors of 6 and 18%, respectively, at the optimal CCSD(T)/CBS intermolecular distances. For the methane dimer, errors for SCS(N)-(L)MP2/CBS remain in the 0.2–0.3 kcal mol−1 range, corresponding to a larger relative error of 40–50%. Although the local MP2 methods perform very similarly to their conventional counterparts when aug-cc-pVTZ or larger basis sets are used, in the absence of counterpoise correction the local approximation becomes significantly worse for the aug-cc-pVDZ basis set. The changes due to local correlation approximations for the aug-cc-pVDZ basis are reduced when diffuse functions are neglected for hydrogen atoms.

Graphical abstract: Performance of spin-component-scaled Møller–Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions

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Publication details

The article was received on 26 Jun 2007, accepted on 14 Sep 2007 and first published on 11 Oct 2007


Article type: Paper
DOI: 10.1039/B709669K
Citation: Phys. Chem. Chem. Phys., 2007,9, 6106-6114
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    Performance of spin-component-scaled Møller–Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions

    T. Takatani and C. David Sherrill, Phys. Chem. Chem. Phys., 2007, 9, 6106
    DOI: 10.1039/B709669K

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