From owner-chemistry@ccl.net Fri Nov 13 11:58:00 2009
From: "Carlos E. Hdez Tamargo tairo[]fq.uh.cu" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL:G: F. Jensen basis sets
Message-Id: <-40677-091113093456-17464-IsJaOMXxN1GVcr0xxUhiwA,+,server.ccl.net>
X-Original-From: "Carlos E. Hdez Tamargo" <tairo*_*fq.uh.cu>
Date: Fri, 13 Nov 2009 09:34:52 -0500


Sent to CCL by: "Carlos E. Hdez Tamargo" [tairo-*-fq.uh.cu]
I need the F.Jensen basis sets (pcJ-n) in Gaussian format.

Thanks for any helps

Carlos E. Hdez Tamargo
tairo:fq.uh.cu


From owner-chemistry@ccl.net Fri Nov 13 13:38:01 2009
From: "Grant Hill jghill#,#wsu.edu" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL:G: F. Jensen basis sets
Message-Id: <-40678-091113132959-655-npaEEgkIzIjXbLvJfIMzTQ%%server.ccl.net>
X-Original-From: Grant Hill <jghill(a)wsu.edu>
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain; charset=us-ascii
Date: Fri, 13 Nov 2009 09:20:50 -0800
Mime-Version: 1.0 (Apple Message framework v1077)


Sent to CCL by: Grant Hill [jghill#%#wsu.edu]
Carlos,

I'm sure you can find this info from the SI of Jensen's papers, but it =
may be easier to use the basis set exchange:

https://bse.pnl.gov/bse/portal

HTH,

Grant


On 13 Nov 2009, at 06:34, Carlos E. Hdez Tamargo tairo[]fq.uh.cu wrote:

>=20
> Sent to CCL by: "Carlos E. Hdez Tamargo" [tairo-*-fq.uh.cu]
> I need the F.Jensen basis sets (pcJ-n) in Gaussian format.
>=20
> Thanks for any helps
>=20
> Carlos E. Hdez Tamargo
> tairo:fq.uh.cu
>=20


From owner-chemistry@ccl.net Fri Nov 13 20:44:00 2009
From: "Delwar Hossain hossaind2004]|[yahoo.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL:G: Energy for Gold Atom
Message-Id: <-40679-091113180458-16866-lxfzsBx4JtvRvjHsYVeXDg/a\server.ccl.net>
X-Original-From: Delwar Hossain <hossaind2004++yahoo.com>
Content-Type: multipart/alternative; boundary="0-1967042930-1258149885=:4067"
Date: Fri, 13 Nov 2009 14:04:45 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: Delwar Hossain [hossaind2004:_:yahoo.com]
--0-1967042930-1258149885=:4067
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Hi,
I calculated the energy foe Gold atom using TPSS/LanL2DZ and TPSS/LanL2TZ(f=
) basis set and G03 programm. The values are -135.3423862 a.u.(LanL2DZ) and=
 -132.569903 a.u.(LanL2TZ(f)), respectively. I also check the energy of the=
 other transition metal atoms. It looks to me for Gold atom, LanL2TZ(f) bas=
is basis set under estimate energy so=A0high =A0that I am suspious=A0these =
value.=20
Please send your comments and=A0suggestions.
Thgank you,
Sincerely,
Delwar=0A=0A=0A      
--0-1967042930-1258149885=:4067
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;"><DIV>Hi,</DIV>
<DIV>I calculated the energy foe Gold atom using TPSS/LanL2DZ and TPSS/LanL=
2TZ(f) basis set and G03 programm. The values are -135.3423862 a.u.(LanL2DZ=
) and -132.569903 a.u.(LanL2TZ(f)), respectively. I also check the energy o=
f the other transition metal atoms. It looks to me for Gold atom, LanL2TZ(f=
) basis basis set under estimate energy so&nbsp;high &nbsp;that I am suspio=
us&nbsp;these value. </DIV>
<DIV>Please send your comments and&nbsp;suggestions.</DIV>
<DIV>Thgank you,</DIV>
<DIV>Sincerely,</DIV>
<DIV>Delwar</DIV></td></tr></table><br>=0A=0A=0A=0A      
--0-1967042930-1258149885=:4067--