[CITATION][C] The convergence of the least‐squares and Fourier refinement methods
DWJ Cruickshank - Acta Crystallographica, 1950 - Wiley Online Library
DWJ Cruickshank
Acta Crystallographica, 1950•Wiley Online LibraryA comparison is made between the atomic co-ordinate corrections given in structure
refinement by the least-squares and Fourier methods. For centrosymmetric structures the
same corrections, when less than about 0.10 A., are given by both methods. A modified form
of the Fourier method is suggested to allow for phase-angle refinement in non-
centrosymmetric structures, which is equivalent to the least-squares method when the
corrections are small.
refinement by the least-squares and Fourier methods. For centrosymmetric structures the
same corrections, when less than about 0.10 A., are given by both methods. A modified form
of the Fourier method is suggested to allow for phase-angle refinement in non-
centrosymmetric structures, which is equivalent to the least-squares method when the
corrections are small.
A comparison is made between the atomic co-ordinate corrections given in structure refinement by the least-squares and Fourier methods. For centrosymmetric structures the same corrections, when less than about 0.10 A., are given by both methods. A modified form of the Fourier method is suggested to allow for phase-angle refinement in non-centrosymmetric structures, which is equivalent to the least-squares method when the corrections are small.
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