Dear all, Some of the fractional atomic coordinates in my borate mineral of proberite are substantially changed by geometry optimization, thus, given some large changes in the geometry, should I run unit cell optimization as well? will the unit cell parameters affect NMR shielding significantly?
Best wishes, Bing _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
