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Issue 37, 2013

A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems

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Abstract

We present a simple and non-empirical method to determine optimal scaling coefficients, within the (spin-component)-scaled MP2 approach, for calculating intermolecular potential energies of noncovalently-interacting systems. The method is based on an observed proportionality between (spin-component) MP2 and CCSD(T) energies for a wide range of intermolecular distances and allows us to compute with high accuracy a large portion of the dissociation curve at the cost of a single CCSD(T) calculation. The accuracy of the present procedure is assessed for a series of noncovalently-interacting test systems: the obtained results reproduce CCSD(T) quality in all cases and definitely outperform conventional MP2, CCSD and SCS-MP2 results. The difficult case of the beryllium dimer is also considered.

Graphical abstract: A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems

Article information


Submitted
04 Apr 2013
Accepted
17 Jul 2013
First published
18 Jul 2013

Phys. Chem. Chem. Phys., 2013,15, 15485-15493
Article type
Paper

A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems

I. Grabowski, E. Fabiano and F. D. Sala, Phys. Chem. Chem. Phys., 2013, 15, 15485 DOI: 10.1039/C3CP51431E

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