Rules for minimal atomic multipole expansion of molecular fields

2003/11/20 by E. V. Tsiper, K. Burke
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Atomic number #Atomic theory #Fast multipole method #Laser-Matter Interactions and Applications #Line (geometry) #Multipole expansion #Redundancy (engineering) #Spherical multipole moments #physics.atm-clus #physics.bio-ph #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1063/1.1640995

3.5 pages, 3 color PS figures embedded

arxiv created 2003/11/20 · openalex publication_date 2004/01/09 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

A nonempirical minimal atomic multipole expansion (MAME) defines atomic charges or higher multipoles that reproduce electrostatic potential outside molecules. MAME eliminates problems associated with redundancy and with statistical sampling, and produces atomic multipoles in line with chemical intuition.

Citations

• A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
• Charge redistribution and polarization energy of organic molecular crystals
• Electronic polarization in pentacene crystals and thin films
• Comparison of methods for deriving atomic charges from the electrostatic potential and moments
• On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals
• Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis