Maxim, Generally bond length are not temperature depended (correct me if I am wrong). So you don't have to do anything if non-ambient means different temperature but I am not sure about pressure etc. Peter __________________________________ Peter Zavalij X-ray Crystallographic Center University of Maryland College Park, MD 20742 Phone/Fax: (301)405-1861 http:/www.chem.umd.edu/crystallography
-----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Maxim V. Lobanov (MSU) Sent: Tuesday, September 03, 2013 9:12 AM To: [email protected] Subject: BVS at non-ambient conditions? 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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