Hi Dirk, cctbx has tools to obtain N-gaussian approximation of scattering tables, for any element, where the number of gaussians N is determined dynamically to obtain desired accuracy of fit. That's what is used by phenix.refine and other related tools.
See page 27 here: http://cci.lbl.gov/publications/download/iucrcompcomm_jan2004.pdf which answers your question (lists 1-gaussian parameters for N). I guess there is a way to either specify N manually or force it to use N=1 by defining certain accuracy threshold, so you can get the numbers for other elements. Pavel On Wed, Nov 28, 2012 at 12:44 AM, Dirk Kostrewa <[email protected]>wrote: > Dear colleagues, > > for a very simple calculation, I want to use a single-Gaussian atomic > scattering factor approximation (for nitrogen). I only find 2- or > 5-Gaussian approximations. Could you please give me a pointer to values of > single-Gaussian atomic scattering factor approximations? > > Best regards, > > Dirk. > > -- > > ********************************************************* > Dirk Kostrewa > Gene Center Munich > Department of Biochemistry > Ludwig-Maximilians-Universität München > Feodor-Lynen-Str. 25 > D-81377 Munich > Germany > Phone: +49-89-2180-76845 > Fax: +49-89-2180-76999 > E-mail: [email protected] > WWW: www.genzentrum.lmu.de > ********************************************************* >
