From: Doug [ddb@r3401.rlem.titech.ac.jp]
Newsgroups: sci.techniques.xtallography
Subject: atomic scattering factors 
Date: 06 Dec 2001 01:30:25

Hello,

according to Int. Tab Vol C. P476
the Cromer-Mann coefficients generally used to approximate
atomic scattering factors in xtallography are derived from the
non-relativisitic Hartree-Fock calculations of Cromer and Mann (1968)
and the relativistic H-F calculations of Cromer and Waber (1968)

Because those results were so fundamental to crystallography,
I was wondering if the original Hartree-Fock source code and relevent
wavefunctions used therein were archived someplace and generally
available? For curiosity value really.

thanks

Doug

From: Pieter Kuiper [piku@itn.hh.se]
Newsgroups: sci.techniques.xtallography
Subject: Re: atomic scattering factors 
Date: 06 Dec 2001 10:32:14 

Doug [ddb@R3401.rlem.titech.ac.jp] wrote:

> according to Int. Tab Vol C. P476
> the Cromer-Mann coefficients generally used to approximate
> atomic scattering factors in xtallography are derived from the
> non-relativisitic Hartree-Fock calculations of Cromer and Mann (1968)
> and the relativistic H-F calculations of Cromer and Waber (1968)

More recent values can be found at

       http://www-cxro.lbl.gov/optical_constants/

--
Pieter.Kuiper@msi.vxu.se           http://www.msi.vxu.se/~pku/