From owner-chemistry.,at,.ccl.net Mon May 16 12:56:00 2011
From: "Guntram Schmidt guntram.schmidt(-)chemie.uni-halle.de" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL:G: Tool to autocorrect hydrogen-positions from xray-structures?
Message-Id: <-44657-110516104640-4401-MmonEiKqA90YuluI7WZEag _ server.ccl.net>
X-Original-From: "Guntram  Schmidt" <guntram.schmidt[]chemie.uni-halle.de>
Date: Mon, 16 May 2011 10:46:37 -0400


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