From owner-chemistry@ccl.net Thu Sep 15 19:05:24 2005 From: "CCL" To: CCL Subject: CCL: Basis set for B3LYP Message-Id: <-29205-050915190113-29317-td4/YbMf2/5NDjTMCsIafg%a%server.ccl.net> X-Original-From: Antonio Hernandez Content-Type: multipart/alternative; boundary="----=_Part_7119_12181237.1126825269269" Date: Thu, 15 Sep 2005 16:01:09 -0700 Mime-Version: 1.0 Sent to CCL by: Antonio Hernandez [pescaomayor%a%gmail.com] Replace %a% with %a% to recover original email address. ------=_Part_7119_12181237.1126825269269 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline "[CCL]"=20 On 9/14/05, Antonio Hernandez wrote:=20 >=20 > Dear Tsuru: > In theory, you can use any contracted or uncontracted Gaussian basis set= =20 > with B3LYP functional calculations. Nevertheless, mostly all these basis= =20 > sets were optimized at the HF level of theory (or HF+correlation level).= =20 > For consistency, I would prefer to use basis sets optimized at the=20 > 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=20 > (1992) 560.=20 > You can get these at the website=20 > http://www.emsl.pnl.gov/forms/basisform.html > under DZVP(DFT Orbital) , DZVP2(DFT orbital) and TZVP(DFT Orbital) or=20 > DGauss Polarized DFT Orbitals Basis Sets. > I have personally obtained excellent results with this DFT + Salahub=20 > basis sets combination=20 > (see for instance: Theor. Chem. Acc. 106 (2001) 218).=20 > Best Whishes: Antonio Hernandez. > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D > On 9/13/05, CCL wrote:=20 > >=20 > >=20 > > Sent to CCL by: errol lewars [elewars-$-trentu.ca ] > > 2005 Sept 14 > >=20 > > Hello, > >=20 > > 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= =20 > > also popular). It is generally thought that the use of a smaller basis > > with a correlated method (DFT or correlated ab initio) is pointless, bu= t > > I know of no definitive study of this. > >=20 > > A rare case of B3LYP/3-21G is the calc. of IEs of carbenes by=20 > > 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 basi= s > > 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,=20 > > 169. > >=20 > > E. Lewars > > =3D=3D=3D > >=20 > >=20 > >=20 > > CCL wrote: > >=20 > > >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> > > > > > > > > > > > > > >=20 > >=20 > >=20 > > -=3D This is automatically added to each message by the mailing script = =3D- > > To send e-mail to subscribers of CCL put the string CCL: on your=20 > > Subject: line> >=20 > > Send your subscription/unsubscription requests to:=20 > > CHEMISTRY-REQUEST%a%ccl.net> >=20 > > If your is mail bouncing from ccl.net domain due to= =20 > > spam filters, please> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-= +=20 > >=20 > >=20 > >=20 > >=20 > >=20 > ------=_Part_7119_12181237.1126825269269 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline "[CCL]"

On 9/14/05, = Antonio Hernandez <pescaoma= yor%a%gmail.com> wrote:
Dear Tsuru:
 
In theory, you can use any contracted or uncontracted Gaussian basis s= et with B3LYP functional calculations.  Nevertheless, mostly all = these basis sets were optimized at the HF level of theory (or HF+correlatio= n level).=20
 
For consistency, I would prefer to use basis sets optimized at the Den= sity 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 TZ= VP(DFT Orbital) or DGauss Polarized     DFT Orbitals Ba= sis Sets.
 
I have personally obtained  excellent results with this DFT + Sal= ahub basis sets combination
(see for instance:  Theor. Chem. Acc. 106 (2001) 218).  = ;            &n= bsp;            = ;     
 
Best Whishes: Antonio Hernandez.
 
 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D
On 9/13/05, = CCL <owner-chemistry%a%ccl.= net > wrote:=20

Sent to CCL by: errol lewars= [elewars-$- 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 Du= nning correlation-consistent sets are=20
also popular). It is generally thought that the use of a smaller basis<= br>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/3-21= G is the calc. of IEs of carbenes by=20
optimization at this level followed by B3LYP/6-31+G* single point
en= ergies: H M Muchall et al., Can J Chem, 1998, 76, 221. The 3-21G basis
w= as 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
=3D=3D=3D



CCL wrote:

>Sent to C= CL by: "Telkuni Tsuru" [telkuni : venus.dti.ne.jp]
>Hello, CCLers.
>
>I like to know su= itable basis set level for B3LYP on G98W.
>
>For example, MP2 c= alculation 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 "B= 3LYP/STO-3G" possible ?
>
>  All responses, I wi= ll appreciate.
>  I will summarize them and send to CCL.>
>
>  Thanks in advance
>----------------------------------= -----------------
>       Telkuni Tsuru=      telkuni%a%venus.dti.ne.jp>
>
>
>
>


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