On Jan 15, 2008, at 12:08 , KS Yang wrote: > Does the "effective charges" mentioned in the users-guide mean > the Mulliken population?
they should be "Lowdin charges". Once upon a time I wrote the attached file to remember what the difference is. No warranty that what is written there is correct. Paolo -------------- next part -------------- A non-text attachment was scrubbed... Name: mulliken.tex Type: application/octet-stream Size: 3558 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20080115/47aa6f6b/attachment.obj -------------- next part -------------- --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
