CCL:G: Tool to autocorrect hydrogen-positions from xray-structures?
- From: "Guntram Schmidt"
- Subject: CCL:G: Tool to autocorrect hydrogen-positions from
- Date: Mon, 16 May 2011 10:46:37 -0400
Sent to CCL by: "Guntram Schmidt"
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,