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Issue 44, 2017
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Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems

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Abstract

We have developed a simplified coupled cluster (SCC) methodology, using the basic idea of scaled MP2 methods. The scheme has been applied to the coupled cluster double equations and implemented in three different non-iterative variants. This new method (especially the SCCD[3] variant, which utilizes a spin-resolved formalism) has been found to be very efficient and to yield an accurate approximation of the reference CCD results for both total and interaction energies of different atoms and molecules. Furthermore, we demonstrate that the equations determining the scaling coefficients for the SCCD[3] approach can generate non-empirical SCS-MP2 scaling coefficients which are in good agreement with previous theoretical investigations.

Graphical abstract: Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems

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Publication details

The article was received on 19 Sep 2017, accepted on 31 Oct 2017 and first published on 31 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP06417A
Citation: Phys. Chem. Chem. Phys., 2017,19, 30249-30260
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    Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems

    S. Śmiga and E. Fabiano, Phys. Chem. Chem. Phys., 2017, 19, 30249
    DOI: 10.1039/C7CP06417A

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