Maximum spin-paired NBOs

HONDO = bond orbital - neglect of differential overlap (SCF-MO) GIAO = gauge-including atomic orbital L = Lewis-type (or localized) LC-BO = linear combination of bond orbitals LCNBO = linear combination of NBOs LMO = localized molecular orbital MSPNBO = maximum spin-paired NBO NBBP = natural bond-bond polarizability NBO = natural bond orbital NCS = natural chemical shielding NEDA = natural energy decomposition analysis NHO = natural hybrid orbital NL = non-Lewis-type (or... [Pg.1792]

Open-shell NBOs and Maximum Spin-paired NBOs... [Pg.1801]

However, as suggested by Michl and co-workers, it may also be useful to develop a picture of radical spin polarization starting from maximum spin-paired NBOs (MSPNBOs), in which a and fi electrons are assumed to be paired in the same spatial NBO, prior to spin polarization. For this purpose, the a and p spin density matrices are initially averaged ... [Pg.1801]

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