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Generalized atomic polar tensor

GAPT (generalized atomic polar tensor) a charge calculation method GB/SA (generalized Born/surface area) method for computing solvation effects... [Pg.364]

Such a matrix is not independent on the coordinate system, but the trace is. Cioslowski has proposed a definition of atomic charges as one-third of the trace over the APT, denoted Generalized Atomic Polar Tensor (GAPT) charges.The charge on atom A is defined as... [Pg.226]

Generalized Atomic Polar Tensor (GAPT), for Hiickel theory, 93, 94 atomic charges. 226... [Pg.220]

DMA = distributed multipole analysis ESP = electrostatic potential GAPT = generalized atomic polar tensor NAP = natural atomic population NMB = natural minimal basis NRB = natural Rydberg basis OMM = overlap multipole moments PEOE = partial equalization of orbital electronegativities RESP = restrained electrostatic potential. [Pg.258]

Analysis of the derivatives of dipole moments with respect to nuclear displacements (the atomic polar tensors) gives rise to yet another definition of atomic charges. The GAPT (generalized atomic polar tensor) atomic charges ate... [Pg.895]

Cioslowski J, 8ay PJ, Ritchie IP (1990) Charge distributions and effective ateutuc charges in transition-metal complexes using generalized atomic polar tensors and topological analysis. J... [Pg.156]

See other pages where Generalized atomic polar tensor is mentioned: [Pg.4]    [Pg.380]    [Pg.411]    [Pg.315]    [Pg.551]    [Pg.2509]    [Pg.193]    [Pg.193]    [Pg.380]    [Pg.510]    [Pg.304]    [Pg.59]    [Pg.2509]    [Pg.260]    [Pg.847]    [Pg.121]   


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Atom generalized

Atomic polar tensors

General Atomic

General Atomics

Generalized atomic polar tensor charges

Generalized atomic polar tensor population

Polar atoms

Polar tensors

Polarization atomic

Polarization tensor

Polarization, atoms

Polarized Atoms

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