PNNL

Abstract

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