The ABINIT Users Mailing List ( CLOSED )

[Aaron Deskins <aarondesk@yahoo.com>]

Hello Abiniters,
  I'm studying the adsorption of a diatomic molecule
on to a metal surface and would like to calculate the
frequency of the diatomic after adsorption. Is there a
quick and easy way to get the Hessian matrix for the
adsorbed diatomic? 
  I thought of taking the adsorbed optimized structure
and perturbing the adsorbed molecule just a little to
get the energy 2nd derivatives. Then I could just find
the one frequency easily. Any suggestions?

thanks

=====

Aaron
www.geocities.com/aarondesk


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