CCL:G: Tool to autocorrect hydrogen-positions from xray-structures?



 Sent to CCL by: "Guntram  Schmidt"
 [guntram.schmidt+*+chemie.uni-halle.de]
 Dear subscribers,
 as it is well established, the bond length of light elements in crystal
 structures are shortened due to effects like libration.
 Is there any tool, to correct these bond length to "real" values,
 especially for hydrogen atoms?
 Doing a partial optimization with gaussian is no fun anymore with bigger
 structures and having to sort the atoms by hand to group all hydrogens.
 Thanks a lot for hints on this,
 Guntram