From owner-chemistry@ccl.net Fri Feb 9 15:49:00 2007 From: "Alfredo Mayall Simas simas .. ufpe.br" To: CCL Subject: CCL: Lanthanum Basis sets + 28 Core ECP Message-Id: <-33578-070209154607-26053-WCu6x8M5IuXGs45+uZ/D9A(-)server.ccl.net> X-Original-From: "Alfredo Mayall Simas" Content-Type: multipart/alternative; boundary="----=_NextPart_000_003D_01C74C72.2462B5A0" Date: Fri, 9 Feb 2007 17:45:52 -0300 MIME-Version: 1.0 Sent to CCL by: "Alfredo Mayall Simas" [simas###ufpe.br] This is a multi-part message in MIME format. ------=_NextPart_000_003D_01C74C72.2462B5A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Dr. Sanjay, Perhaps you may also eventually need, in your research, to fully = optimize geometries of lanthanum complexes. In such case, I would like to suggest that you try geometries obtained = with the Lanthanide Complexes Sparkle/AM1 model.=20 Sparkle/AM1 is presently implemented in the new MOPAC2007. For more = information, please visit http://www.sparkle.pro.br. Regards, Alfredo Simas=20 ----- Original Message -----=20 From: CCL CCL computationalchemist##gmail.com=20 To: Simas, Alfredo Mayall =20 Sent: Thursday, February 08, 2007 12:16 PM Subject: CCL: Lanthanum Basis sets + 28 Core ECP Dear Folks, I'm Looking for a basis set and ecp, that supports 28 core and 21 = active electrons for lanthanum to be used in turbomole calculations. Is = there any that you come across. If so, please keep me informed.=20 thanks in advance. --=20 Regards, Dr. Sanjay ------=_NextPart_000_003D_01C74C72.2462B5A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Dr. Sanjay,

Perhaps you may also eventually need, = in your=20 research, to fully optimize geometries of lanthanum = complexes.

In such case, I would like to = suggest=20 that you try geometries obtained with the Lanthanide Complexes Sparkle/AM1 = model.=20

Sparkle/AM1 is presently = implemented in the=20 new MOPAC2007. For more information, please = visit http://www.sparkle.pro.br.=

Regards,

Alfredo Simas

----- Original Message -----
From:=20 CCL CCL=20 computationalchemist##gmail.com
To: Simas, Alfredo Mayall =

Sent: Thursday, February 08, = 2007 12:16=20 PM

Subject: CCL: Lanthanum Basis = sets + 28=20 Core ECP

Dear = Folks,

I'm Looking for a basis set and ecp, that supports 28 core and 21 = active=20 electrons for lanthanum to be used in turbomole calculations. Is there = any=20 that you come across. If so, please keep me informed.

thanks in advance.

--
Regards,
Dr. Sanjay

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