I would like to perform some J-coupling calculations on heavy nuclei
(particularly lead and cadmium). As suggested in the CPL module manual, I
would like to add some steep 1s functions to the ZORA/TZP and ZORA/TZ2P
basis sets to improve the description near the nuclei. I'm not quite sure
how to do this, I don't understand the format of the FITCOEFFICIENTS section of the basis
set file.

Is there a good reference for determining suitable fit function exponents
and coefficients? I get the general idea but would like to read some more.

kjharris_at_sdf.lonestar.org
SDF Public Access UNIX System - http://sdf.lonestar.org
Received on 2003-05-22 20:52:47