CCL: Adding augmentation to the def2-TZVPP set
- From: "Supriya Shrestha"
<shrestha.gsas]^[gmail.com>
- Subject: CCL: Adding augmentation to the def2-TZVPP set
- Date: Wed, 19 Sep 2012 19:08:54 -0400
Sent to CCL by: "Supriya Shrestha" [shrestha.gsas{}gmail.com]
Hello CCLers!
I got the def2-TZVPP set from the Basis set exchange and now I want to add
augmentation to it. I am getting the augmentation part from the dunning basis
set but I am unsure which augmented dunning set should I use: aug-cc-pVDZ or
aug-cc-pVTZ. Since def2-TZVPP is a triple zeta basis set, I am guessing that the
augmentation from aug-cc-pVTZ. Are there any specific/standard rules on how to
add augmentation to a basis set?