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Occupancies of an atom or fragment split over two sites?

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Occupancies of an atom or fragment split over two sites?

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Use constraints. Constraints are set up using List 12, so you must be prepared to eschew the GUIDE and write your own constraint instructions. Here is how: Step one: Before you do anything, ensure that the occupancies of the two sites add up to one. A constraint only affects the shifts applied to parameters: if the sum of the parameters is not sensible to begin with, it never will be. There are several ways to do this.

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