Dear Maxim,
you can check the following papers:
Influence of pressure on the lengths of chemical bonds
Acta Cryst. (2003). B59, 439-448
On Tue, 3 Sep 2013 17:11:37 +0400, "Maxim V. Lobanov (MSU)"
<[email protected]> wrote:
Dear colleagues,
could anybody suggest a correct way of doing BVS
calculations at
non-ambient conditions?
The simplest idea is merely to set the lattice parameters
to
room-temperature values, but this appears to be incorrect if thermal
expansion is anisotropic.
Sincerely,
Maxim.
________________________________
Maxim V. Lobanov
Inorganic Crystal Chemistry lab.
Moscow State University
mailto:[email protected]
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