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Issue 23, 2008
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Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems

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Abstract

An improvement in performance of the atomic orbital Laplace transformed second-order Møller–Plesset (AO-LT-MP2) method for periodic systems is reported using the resolution of identity (RI) technique. Transformation of the two-electron integrals constitutes the main computational bottleneck of the AO-LT-MP2 method. A substitution of regular four-center integrals by their three center counterparts in the RI approximation naturally reduces the computational cost of the integral transformation step. The RI divergence problem in the presence of periodic boundary conditions is solved in our implementation by restricting the fitting domain. Accuracy and computational efficiency of the RI-AO-LT-MP2 approach are assessed on a set of one-dimensional test systems: trans-polyacetylene and anti-transoid polymethineimine.

Graphical abstract: Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems

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Publication details

The article was received on 25 Feb 2008, accepted on 31 Mar 2008 and first published on 14 May 2008


Article type: Paper
DOI: 10.1039/B803274M
Citation: Phys. Chem. Chem. Phys., 2008,10, 3421-3429
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    Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems

    A. F. Izmaylov and G. E. Scuseria, Phys. Chem. Chem. Phys., 2008, 10, 3421
    DOI: 10.1039/B803274M

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