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GAPT charge

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]

Table 8 Basis Set Dependence of Mulliken and GAPT Charges ° ... Table 8 Basis Set Dependence of Mulliken and GAPT Charges ° ...
The GAPT charges are also insensitive to basis set improvements beyond the split-valence sets. Table 8 lists the GAPT and Mulliken charges for a variety of small molecules using the STO-3G, 4-31G, and 6-31G " basis sets. Only very small difference between the 4-3IG and 6-3IG" GAPT charges are evident. [Pg.199]

Compound Atom GAPT charge Topological charge ... [Pg.207]

Atomic mean dipole moment derivatives and GAPT charges ... [Pg.371]

See other pages where GAPT charge is mentioned: [Pg.226]    [Pg.232]    [Pg.315]    [Pg.315]    [Pg.315]    [Pg.2509]    [Pg.121]    [Pg.121]    [Pg.124]    [Pg.226]    [Pg.232]    [Pg.193]    [Pg.193]    [Pg.201]    [Pg.202]    [Pg.203]    [Pg.510]    [Pg.304]    [Pg.311]    [Pg.2509]    [Pg.288]    [Pg.896]    [Pg.896]    [Pg.121]    [Pg.121]    [Pg.124]    [Pg.118]   
See also in sourсe #XX -- [ Pg.510 ]



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