Nonbonded radius in AIM theory
- From: Reinaldo Pis Diez <pis_diez <> yahoo.com.ar>
- Subject: Nonbonded radius in AIM theory
- Date: Mon, 02 May 2005 16:35:30 -0300
Dear ccl'ers,
We're using the AIMPAC set of programs to study some systems having
hydrogen bonds. To this end, we apply some criteria suggested several
years ago by Koch and Popelier (J Phys Chem 99 (1995) 9747-9754).
However, we are a little confused about the calculation of nonbonded
radii. A nonbonded radius is defined in the above reference as
"the
distance of a nucleus to a given charge density contour in the
monomer...[edited] usually taken as 0.001 au".
My question is: How can I obtained nonbonded radii for those atoms
involved in a hydrogen bond? Which AIMPAC program do I have to use to?
Thanks in advance.
Regards,
Reinaldo