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On the automatic extension of incomplete models by iterative Fourier calculation
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1984
Year
Crystal StructureEngineeringComputational ChemistryStructure DeterminationStructure ElucidationStatistical TestIncomplete ModelsApproximation TheoryStatisticsAutomatic ExtensionMaterials SciencePhysicsIncompletenessFourier AnalysisInverse ProblemsModel ComparisonQuantum ChemistryCrystallographyCrystal Structure DesignIterative Fourier CalculationNatural SciencesCrystalsStatistical InferenceCrystal StructuresFinite Model TheoryTest StructuresModel Analysis
A program is presented that solves crystal structures completely using advanced Fourier methods starting from a small known fraction (about 8%) of the structure. The program uses a statistical test based on the R 2 factor to check the correctness of the model obtained so far. The results obtained with four test structures are given.