Dissemin is shutting down on January 1st, 2025

Published in

Springer Verlag, Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2-3(130), p. 411-417

DOI: 10.1007/s00214-011-1008-7

Links

Tools

Export citation

Search in Google Scholar

Linear-scaling divide-and-conquer second-order Møller-Plesset perturbation calculation for open-shell systems: Implementation and application

Journal article published in 2011 by Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai ORCID
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

We have developed the spin-unrestricted divide-and-conquer (DC)-based linear-scaling self-consistent field method for treating open-shell systems (Kobayashi et al. in Chem Phys Lett 500:172, 2010). Because the method does not require the position of excess spins or charges, it made the treatment of large spin-delocalized systems tractable. The present study extends the DC-based unrestricted open-shell scheme to the correlated second-order Møller–Plesset perturbation (MP2) theory. Numerical applications to polyene cations demonstrate that the present method gives highly accurate results with less computational costs even for spin-delocalized systems.