Quoting Guntram Schmidt <guntram.schmidt at chemie.uni-halle.de>: > Is there a way to get the gibb energy of a monoclinic structure at room > temperature, anyway?
there is a simple code, PH/fqha.f90, that calculates the vibrational contribution to the free energy in the quasi-harmonic approximation, given the phonon DOS. It is far from sophisticated but works for all structures Paolo ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
