TY - JOUR
T1 - Linear-scaling divide-and-conquer second-order Møller-Plesset perturbation calculation for open-shell systems
T2 - Implementation and application
AU - Yoshikawa, Takeshi
AU - Kobayashi, Masato
AU - Nakai, Hiromi
PY - 2011/10
Y1 - 2011/10
N2 - 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.
AB - 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.
KW - Electron correlation
KW - Linear-scaling computation
KW - MP2 theory
KW - Open-shell system
KW - Unrestricted orbital
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U2 - 10.1007/s00214-011-1008-7
DO - 10.1007/s00214-011-1008-7
M3 - Article
AN - SCOPUS:81555209699
VL - 130
SP - 411
EP - 417
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 2-3
ER -