From owner-chemistry@ccl.net Fri Mar 19 18:26:01 2010 From: "Morad El-Hendawy m80elhendawy^^yahoo.com" To: CCL Subject: CCL:G: ONIOM Problem Message-Id: <-41497-100319182330-17796-wB8gLMkBhBkRuc5OGX7INg-#-server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/alternative; boundary="0-56718573-1269037395=:67883" Date: Fri, 19 Mar 2010 15:23:15 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy+*+yahoo.com] --0-56718573-1269037395=:67883 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear S.Seifert & Arash. I asked this question before to Gaussian Help, and the answer was: "The ONIOM method in =0Ageneral does not give well defined molecular orbitals. So we don't store the MO =0Adata so that GaussView can process it= ." Regards, Morad --- On Thu, 3/18/10, Shirin Seifert shirin.seifert : gmail.com wrote: > From: Shirin Seifert shirin.seifert : gmail.com Subject: CCL: ONIOM Problem To: "El-Hendawy, Morad Metwally " Date: Thursday, March 18, 2010, 4:49 PM Sent to CCL by: Shirin Seifert [shirin.seifert .. gmail.com] Hello : I have a similar porblem as Arash' post bellow. Any suggestions would be appreciated. Thank you. S.Seifert Hi All, I have a molecular system with two cations. I have tried ONIOM with the following line in the route section. However this does not generate any surface (HOMO) in gaussview when opening the checkpoint file.=A0 Thanks for your suggestions in advance ***************************************************************************= **** #p oniom(uhf/sto-3g*:uhf/sto-3g*)=A0 nosymm=A0 charge 1 2 1 2 1 2=A0 ; two molecules with unity charge on each =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A0; Two Cation structures with=A0 layers= H & L point charges ***************************************************************************= **** Thanks a lot. AR -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-56718573-1269037395=:67883 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear S.Seifert & Arash.
I asked this question before to = Gaussian Help, and the answer was:
"The ONIOM method in =0Ageneral does not give well defined mole= cular
orbitals. = So we don't store the MO =0Adata so that GaussView can process it."<= br>Regards,
Morad
--- On Thu, 3/18/10, Shirin Seifert shirin.seife= rt : gmail.com <owner-chemistry{=}ccl.net> wrote:

From: Shirin Seifert shirin.seifert : gmail.com <o= wner-chemistry{=}ccl.net>
Subject: CCL: ONIOM Problem
To: "El-Hendaw= y, Morad Metwally " <m80elhendawy{=}yahoo.com>
Date: Thursda= y, March 18, 2010, 4:49 PM


Sent to CCL = by: Shirin Seifert [shirin.seifert .. gmail.com]
Hello :

I have a= similar porblem as Arash' post bellow.
Any suggestions would be appreci= ated.

Thank you.
S.Seifert



Hi All,
I have a mol= ecular system with two cations. I have tried ONIOM with
the following li= ne in the route section. However this does not
generate any surface (HOM= O) in gaussview when opening the checkpoint
file.  Thanks for your suggestions in advan= ce

*****************************************************************= **************
#p oniom(uhf/sto-3g*:uhf/sto-3g*)  nosymm  char= ge

1 2 1 2 1 2  ; two molecules with unity charge on each
                 ; Two = Cation structures with  layers H & L
point charges
*********= **********************************************************************
<= br>Thanks a lot.
AR



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