CCL:G: All electron basis set for H2Te
- From: "Mo Fateh" <mo.fateh[*]yahoo.com>
- Subject: CCL:G: All electron basis set for H2Te
- Date: Mon, 21 Jan 2019 07:27:36 -0500
Sent to CCL by: "Mo Fateh" [mo.fateh]_[yahoo.com]
Dear CCL Subscribers,
I am going to do geometry optimization for H2O, H2S, H2Se, and H2Te using
Gaussian 09. What is the suitable All electron basis set for optimization
with B3LYP?
I have checked the Gaussian website and found that the following bais sets
are suitable:
1- DGDZVP basis set
2- QZVPand Def2
3- UGBS basis set
Which is one you recommended? and Why? Please suggest any other suitable
basis set
Mo Fateh