From owner-chemistry;at;ccl.net Sun Mar 7 03:19:01 2010 From: erased To: CCL Subject: CCL:G: G03:ONIOM /Surface Message-Id: <-41385-100307030603-8119-6sXkud2z1eAQSu4OJYRHSQ..server.ccl.net> X-Original-From: erased Content-Type: multipart/alternative; boundary="0-455834283-1267945796=:71280" Date: Sat, 6 Mar 2010 23:09:56 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: erased --0-455834283-1267945796=:71280 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Thank you all for your suggestions. I have tried ONIOM with the following line in the route section. However th= is does not generate any surface (HOMO) in gaussview when opening the check= point file. What is wrong ? ***************************************************************************= **** #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=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ; Molecule structure with = two layers H & L point charges=20 ***************************************************************************= **** Thanks a lot. AR --- On Tue, 3/2/10, Morad El-Hendawy m80elhendawy a yahoo.com wrote: > From: Morad El-Hendawy m80elhendawy a yahoo.com Subject: CCL:G: G03:Different Charges on Molecules To: erased Date: Tuesday, March 2, 2010, 6:42 PM Hi erased, Try your calculations with ONIOM (QM/QM). It may be helpful in your case. Regards, Morad --- On Tue, 3/2/10, erased wrote: > From: erased Subject: CCL:G: G03:Different Charges on Molecules To: "El-Hendawy, Morad Metwally " Date: Tuesday, March 2, 2010, 4:11 PM Dear CCL subscribers, I have two molecules near each other. How can I assign different amount of = charges to each molecule in Gaussian 03? Thanks in advance. Regards, AF =0A=0A =20 =0A=0A =0A=0A=0A --0-455834283-1267945796=:71280 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Thank you all for your suggestions.
I have= tried ONIOM with the following line in the route section. However this doe= s not generate any surface (HOMO) in gaussview when opening the checkpoint = file. What is wrong ?

**********************************************= *********************************
#p oniom(uhf/sto-3g*:uhf/sto-3g*) = ; nosymm  charge

1 2 1 2 1 2  ; two molecules with unity c= harge on each

         = ;        ; Molecule structure with two l= ayers H & L
point charges
**************************************= *****************************************

Thanks a lot.
AR
--- On Tue, 3/2/10, Morad El-Hendawy m80elhendawy a yahoo.com <ow= ner-chemistry,,ccl.net> wrote:

From= : Morad El-Hendawy m80elhendawy a yahoo.com <owner-chemistry,,ccl.net>=
Subject: CCL:G: G03:Different Charges on Molecules
To:
Date: Tuesday, March 2, 2010= , 6:42 PM

Hi ,
Try your calcula= tions with ONIOM (QM/QM). It may be helpful in your case.
Regards,
Mo= rad

--- On Tue, 3/2/10, = <owner-chemistry%%ccl.net> wrote:

From:
Subject: CCL:G: G03:Different Charges on Molecules
T= o: "El-Hendawy, Morad Metwally " <m80elhendawy%%yahoo.com>
Date: T= uesday, March 2, 2010, 4:11 PM

Dear CCL subscribers,
I have two = molecules near each other. How can I assign different amount of charges to = each molecule in Gaussian 03?
Thanks in advance.
Regards,
AF

=0A=0A

=0A=0A

=0A=0A = --0-455834283-1267945796=:71280--