Dear Tsuru:
In theory, you can use any contracted or uncontracted Gaussian basis
set with B3LYP functional calculations. Nevertheless, mostly all
these basis sets were optimized at the HF level of theory (or HF+correlation
level).
For consistency, I would prefer to use basis sets optimized at the Density
Functional Theory level of theory, as those described by Salahub in:
N. Godbout, D. R. Salahub, J. Andzelm and E. Wimmer, Can. J. Chem. 70
(1992) 560.
You can get these at the website
under DZVP(DFT Orbital) , DZVP2(DFT orbital) and
TZVP(DFT Orbital) or DGauss Polarized DFT Orbitals Basis
Sets.
I have personally obtained excellent results with this DFT + Salahub
basis sets combination
(see for instance: Theor. Chem. Acc. 106 (2001)
218).
Best Whishes: Antonio Hernandez.
=====================================================
On 9/13/05, CCL
<owner-chemistry%a%ccl.net
> wrote:
Sent to CCL by: errol lewars
[elewars-$-http://trentu.ca/" target="_blank">
trentu.ca]
2005 Sept 14
Hello,
The B3LYP functional is
normally used with the 6-31G* basis set or
higher (e.g. 6-31G**, 6-311G*--of
course there are other basis sets
besides these Pople sets; the Dunning
correlation-consistent sets are
also popular). It is generally thought that the use of a smaller
basis
with a correlated method (DFT or correlated ab initio) is pointless,
but
I know of no definitive study of this.
A rare case of B3LYP/3-21G
is the calc. of IEs of carbenes by
optimization at this level followed by B3LYP/6-31+G* single
point
energies: H M Muchall et al., Can J Chem, 1998, 76, 221. The 3-21G
basis
was better than the 6-31G* with CASSCF (not a DFT method) in a study
of
the Cope rearrangement: D A Hrovat et al., J Am Chem Soc, 1999, 121,
169.
E. Lewars
===
CCL wrote:
>Sent to CCL
by: "Telkuni Tsuru" [telkuni :
venus.dti.ne.jp]
>Hello, CCLers.
>
>I like to know
suitable basis set level for B3LYP on G98W.
>
>For example, MP2
calculation should not be carried out with
>low level basis set(e.g
. STO-3G). So I like to know lowest basis
>set for B3LYP. Is
"B3LYP/STO-3G" possible ?
>
> All responses, I
will appreciate.
> I will summarize them and send to
CCL.
>
>
> Thanks in
advance
>---------------------------------------------------
>
Telkuni Tsuru
telkuni%a%venus.dti.ne.jp>
>
>
>
>
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