Asymptotic extrapolation scheme for large-scale calculations with hybrid coupled cluster and molecular dynamics simulations

Karol Kowalski; Marat Valiev

doi:10.1021/jp064266p

Asymptotic extrapolation scheme for large-scale calculations with hybrid coupled cluster and molecular dynamics simulations

J Phys Chem A. 2006 Dec 7;110(48):13106-11. doi: 10.1021/jp064266p.

Authors

Karol Kowalski¹, Marat Valiev

Affiliation

¹ William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P. O. Box 999, Richland, Washington 99352, USA. karol.kowalski@pnl.gov

PMID: 17134172
DOI: 10.1021/jp064266p

Abstract

In this paper we discuss a simple extrapolation scheme based on the asymptotic behavior of the electronic energies considered as functions of cutoff factor for orbital energies corresponding to virtual orbitals. The performance of this approach is illustrated in the context of large-scale dynamic simulations for excitation energies of the cytosine molecule in its native DNA environment. We demonstrate that the extrapolation errors are significantly smaller than the excitation-energy fluctuations, due to the fluctuating environment.