[CPMD-list] IR and Raman

[Alessandro Curioni]

Dear Frederic,

a small correction to this answer - and always suggesting  to check the 
mailing list archives -
in version 3.11 calculation of vibrational frequency using finite 
differece scheme   provide  directly  IR intensities in the output.

Moreover    linear response calculations  can be used to obtain the atomic 
 polar tensor that can be used
easily to extract IR intensities in the armonic approximation. In the same 
way you can calculate the polarizability tensor  that
can be used( via finite difference) to estimate Raman activities.
 


Alessandro



Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958
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