Regional Localized Molecular
Orbitals
DB
DA
AO
DB
DA
OAO
DB
DA
RO
DB
DA
DA
DB
occ
vac
occ
vac
0
0
occ
vac
diagonalizes
DA
occ
vac
diagonalizes
DB
A new localization scheme for the
elongation method,
F. L. Gu, Y. Aoki, J. Korchowiec, A.
Imamura, and B. Kirtman, J. Chem. Phys., 121,
10385-10391(2004).
New
localization method