This is an archive copy of the IUCr web site dating from 2008. For current content please visit https://www.iucr.org.
[IUCr Home Page] [CIF Home Page] [mmCIF Home Page]

RE: Definition of Pseudorotation Angles

Dale Tronrud (DALE@nickel.uoregon.edu)
Wed, 11 Oct 1995 10:29:42 -0700 (PDT)


	   I am sorry, I made a mistake in the math in my last posting.
	The equation for the pseudorotation in the Cremer & Pople
	formulation should contain an "I" at the indicated location.

	   The pseudorotation parameters are calculated with

                        1/2 --
	              /2\   \
        qm exp phim = ---   /  zj exp (2 Pi I m(j-1)/n)
                      \n/   --              |
                            j               |

	where m = 2,3, ..., (n-1)/2.


							Dale Tronrud