CCL:G: All electron basis set for H2Te
- From: "Salter-Duke, Brian James -"
- Subject: CCL:G: All electron basis set for H2Te
- Date: Tue, 22 Jan 2019 08:44:17 +1100
Sent to CCL by: "Salter-Duke, Brian James -"
My advice to Mo Fateh, although I want to make it for everyone, is to
NOT use B3LYP. I am fed up with reading on CCL of people proposing to
use B3LYP. B3LYP is an old method and has been superceded my many
better methods that are no more computer intensive. Do some research
to find a better method. I would also point out that you can get, if
you do make a special effort, different B3LYP results using different
programs. For example, there are I think 5 different B3LYP methods,
and Gaussian and GAMESS(US) chose different ones by default.
Just my 5c worht, Brian.
On Mon, Jan 21, 2019 at 07:27:36AM -0500, Mo Fateh mo.fateh+/-yahoo.com wrote:
> 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>
Brian Salter-Duke (Brian Duke) Brian.Salter-Duke-$-monash.edu
Adjunct Associate Professor
Monash Institute of Pharmaceutical Sciences
Monash University Parkville Campus, VIC 3052, Australia