Distributed multipole

Stone A J 1981 Distributed multipole analysis or how to describe a molecular charge distribution Chem. Phys. Lett. 83 233... 

Stone A J and Alderton M 1985 Distributed multipole analysis—methods and applications Mol. Phys. 56 1047... 

Distributed multipole models for Nj and HF. (Figure adapted from Stone A j and M Alderton 19S5. ibuted Multipole Analysis Methods and Applications. Molecular Physics 56 3 047-1064.)... 

Ljii.iiitiJtTi mechanical calculation on this molecule used 1000 basis functions). However, dis-nilnited multipole models have not yet been widely incorporated into force fields, not least because of the additional computational effort required. It can be complicated to calculate llic atomic forces with the distributed multipole model in particular, multipoles that are lull located on atoms generate torques, which must be analysed further to determine the roi es on the nuclei. 

Fowler P W and A D Buckingham 1991. Central or Distributed Multipole Moments Electrostatic Models of Aromatic Dimers. Chemical Physics Letters 176 11-18. 

Price S L, R J Harrison and M F Guest 1989. An Ab Initio Distributed Multipole Study of the Electrostatic Potential Around an Undecapeptide Cyclosporin Derivative and a Comparison with Point Charge Electrostatic Models. Journal of Computational Chemistry 10 552-567. 

Stone A J 1981. Distributed Multipole Analysis, or How to Describe a Molecular Charge Distribution. Chemical Physics Letters 83 233-239. 

In SIBFA, electrostatics is computed upon using distributed multipoles (monopoles, dipoles, quadupole) located on atoms and bond midpoints as ... 

As the SIBFA approach relies on the use of distributed multipoles and on approximation derived form localized MOs, it is possible to generalize the philosophy to a direct use of electron density. That way, the Gaussian electrostatic model (GEM) [2, 14-16] relies on ab initio-derived fragment electron densities to compute the components of the total interaction energy. It offers the possibility of a continuous electrostatic model going from distributed multipoles to densities and allows a direct inclusion of short-range quantum effects such as overlap and penetration effects in the molecular mechanics energies. 

Cisneros GA, Piquemal J-P, Darden TA (2006) Generalization of the Gaussian electrostatic model extension to arbitrary angular momentum, distributed multipoles and speedup with reciprocal space methods. J Chem Phys 125 184101... 

The scaling factor Sj can take any value between 0 and 1 and is applied to site j. The superscripts p and m indicate permanent and mutual induction, respectively. Equation (9-19) can be solved iteratively using similar procedures to those used to solve Eq. (9-3). The formal permanent moments can be calculated by subtracting induced moments from moments from ab initio calculations. For any conformation of a given compound the atomic multipoles can be determined from Distributed Multipole Analysis (DMA) [51]. 

Ferenczy GG, Winn PJ, Reynolds CA (1997) Toward improved force fields 2. Effective distributed multipoles. J Phys Chem A 101(30) 5446-5455... 

Ferenczy GG (1991) Charges derived from distributed multipole series. J Comput Chem 12(8) 913-917... 

Chipot C, Angyan JG, Ferenczy GG, Scheraga HA (1993) Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties — a case-study of saturated-hydrocarbons. J Phys Chem 97(25) 6628—6636... 

Price, S. L., C. H. Faerman, and C. W. Murray. 1991. Toward Accurate Transferable Electrostatic Models for Polypeptides A Distributed Multipole Study of Blocked Amino Acid Residue Charge Distributions. J. Comput. Chem. 12,1187-1197. 

When the non-electrostatic terms are semiempirical, they also make up in an average way for systematic deficiencies in the treatment of electrostatics, e.g., for the truncation of the distributed multipole representation of the solute charge density at the monopole term on each center. 

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