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

Kowalski  K; Valiev  M

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

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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.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第48期|13106-13111|共6页
作者
Kowalski K; Valiev M;
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Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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CORRELATION-ENERGY EXTRAPOLATION; TRIPLES CORRECTION T; ULTRAFAST INTERNAL-CONVERSION; LEVEL CORRELATED CALCULATIONS; ELECTRON CORRELATION METHODS; VIRTUAL ORBITAL SPACE; WAVE-FUNCTIONS; AB-INITIO; PERTURBATIVE CORRECTIONS; DETERMINANTAL ANALYSIS;

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

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