Dear All
I am pleased to announce a new release of the Bond Valence
Calculations and Listing program VaList. (Available from
www.ccp14.ac.uk)
VaList is a tool for analyzing the local ionic bonding in crystal
structures. Running under Windows it performs Bond Valence
calculations using the bond length information generated by GSAS
(Disang), FullProf (*.out), the ICSD (*.cgi) and in CIF form. These
calculations can be used to verify or determine the valence state of
metal ions, check that a crystal structure makes chemical sense, and
highlight problems with the local bonding that need to be examined.
Notable features include the ability to refine the occupancies and
oxidation states of mixed sites.
This version is basically a complete rewrite of the core code and an
upgrade of the interface. To download, and for further information,
please follow the web site link up above.
-ASW
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Dr. Andrew S. Wills
Reader in Physical Materials Chemistry/ Royal Society URF
Dept. of Chemistry,
Christopher Ingold Laboratories,
University College London,
20 Gordon Street,
London,
WC1H 0AJ,
UK.
Tel: +44 (0) 20 7679 4537
Fax: +44 (0) 20 7679 7463
Email: [EMAIL PROTECTED]
http://www.chem.ucl.ac.uk/people/wills/
