Cumulative Atomic Multipole

Sokalski, W. A., K. Maruszewski, P. C. Hariharan, and J. J. Kaufman. 1989. Library of Cumulative Atomic Multipole Moments II. Neutral and Charged Amino Acids. Int. J. Quantum Chem. Quantum Biol. Symp. 16,119-164. 

Recently, Sokalski et al. presented distributed point charge models (PCM) for some small molecules, which were derived from cumulative atomic multipole moments (CAM Ms) or from cumulative multicenter multipole moments (CMMMs) [89,90] (see Sect. 3.2). For this method the starting point can be any atomic charge system. In their procedure only analytical formulas are used,... 

These atomic contributions depend on the choice of the coordinate origin. A space invariant form can be obtained using the cumulative approach [93, 94]. The space invariant cumulative atomic multipole moments (CAMMs) do not contain contributions from lower moments. The definition of the CAMMs is as follows ... 

Sokalski WA, Poirier RA (1983) Cumulative atomic multipole representation of the molecular charge distribution and its basis set dependence. Chem Phys Lett 98 86-92... 

Sokalski WA, Sawaryn A (1987) Correlated molecular and cumulative atomic multipole moments. J Chem Phys 87 526-534... 

W. A. Sokalski and A. Sawaryn,/. Chem. Phys., 87, 526 (1987). Correlated Molecular and Cumulative Atomic Multipole Moments. 

The marching-cube algorithm has been used also by Kolle and Jug (1995) to define the tesserae of isodensity surfaces. The procedure is implemented in the semiempirical SINDOl program (INDO with Slater-type orbitals, Li et al., 1992). To compute AS charges the asymptotic density model ADM (Koster et al., 1993) is used. This is an approximation to the calculation of molecular electrostatic potentials based on the cumulative atomic multipole moment procedure (CAMM, Sokalski et al., 1992). 

W. A. Sokalski, C/zem, Phys. Lerf., 98, 86 (1983). Cumulative Atomic Multipole Representation of the Molecular Charge Distribution and Its Basis Set Dependence. 

A. Sawaryn and W. A. Sokalski, Comput. Phys. Commun., 52, 397 (1989). Cumulative Atomic Multipole Moments and Point Charge. Models Describing Molecular Charge Distribution. 

It is seen that when the origins are located on atoms, we have an intermediary situation, and it might be sufficient to have a few multipoles per atom. This is what the concept of the so-called cumulative atomic multipole moments is all about (CAMM ). Besides the isotropic... 

W. A. Sokalski and R. A, Poirer, Chem. Phys, Lett., 98, 86 (1983). Cumulative Atomic Multipole Representation of the Molecular Charge Distribution and Its Basis Set Dependence. D. E. Williams and D. J. Craycroft, J. Phys, Chem., 89, 1461 (1985). Estimation of Dimer Coulombic Intermolecular Energy and Site Charge Polarization by the Potential-derived Method. 

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