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Cumulative atomic multipole moments and point charge models describing molecular charge distribution

✍ Scribed by Andrzej Sawaryn; W.Andrzej Sokalski


Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
844 KB
Volume
52
Category
Article
ISSN
0010-4655

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πŸ“œ SIMILAR VOLUMES


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✍ W.Andrzej Sokalski; R.A. Poirier πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 610 KB

A sunplc procedure to decompose the theoretical molecular charge distribution into cumulative atomic multipoles supplementirg .my population analysis scheme has been described and tested for a number of molecules in extended basis sets. TIIIS ~pprodch ma!, bc applied to describe local charge distrib

Cumulative atomic multipole moments comp
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The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge c

Multipole correction of atomic monopole
✍ W.A. Sokalski; D.A. Keller; R.L. Ornstein; R. Rein πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 746 KB

The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups cap

The natural atomic orbital point charge
✍ Bernd Beck; Guntram Rauhut; Timothy Clark πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 742 KB

## Abstract The natural atomic orbital/point (NAO‐PC) model originally developed to calculate molecular electrostatic potentials (MEPs) and multiple moments based on the AM1 wave function has been extended to PM3. As for AM1, NAO‐PC/PM3 reproduces dipole moments calculated by the standard PM3 metho

An improved description of the molecular
✍ Uwe Koch; Ernst Egert πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 620 KB

Atomic multipole moments, calculated from ab initio wave functions, offer an attractive way toward an improvement of the description of electrostatic interactions in force-field programs. Accordingly, we have implemented the formulas for calculation of energies, forces, and torques resulting from th