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XI. Overcoming the Free‐Atom Bias with Modified Least‐Squares Formalisms
Author(s) -
Coppens Philip
Publication year - 1977
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.197700027
Subject(s) - chemistry , rotation formalisms in three dimensions , atom (system on chip) , computational chemistry , least squares function approximation , statistics , parallel computing , geometry , mathematics , estimator , computer science
Modified least‐squares formalisms ranging from high‐order refinement and spherical‐atom refinement with a variable radial dependence of the valence shell to refinement with atom‐centered multipole expansions are discussed.