Asymptotic extrapolation scheme for large-scale calculations with hybrid coupled cluster and molecular dynamics simulations.
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.
Kowalski
Karol
K
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
Valiev
Marat
M