On Sep 20, 2011, at 11:55 , Eduardo Ariel Menendez Proupin wrote: > Regarding the units, in dynmat.f90 I can read > ! Raman cross sections are in units of bohr^4/(Ry mass unit) > write (6,'(5x,"Raman cross sections are in A^4/amu units")'). > I guess A means Angstrom
exactly > but I am not sure that the comment and the write statement are > consistent I hope they are, since some time ago I spent a non-negligible amount of time figuring out the correct units so that absolute Raman cross sections could be calculated. I don't remember much about it, but the attached document should contain the results of my elucubrations P. -------------- next part -------------- A non-text attachment was scrubbed... Name: IR-raman.pdf Type: application/pdf Size: 64418 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110920/3757246f/attachment-0001.pdf -------------- next part -------------- A non-text attachment was scrubbed... Name: IR-raman.tex Type: application/octet-stream Size: 5582 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110920/3757246f/attachment-0001.obj -------------- next part -------------- --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
