Thank you all for your suggestions.
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. What is wrong
?
*******************************************************************************
#p
oniom(uhf/sto-3g*:uhf/sto-3g*) nosymm charge
1 2 1 2 1
2 ; two molecules with unity charge on each
; Molecule structure with two layers H & L
point charges
*******************************************************************************
Thanks
a lot.
AR
--- On Tue, 3/2/10, Morad El-Hendawy m80elhendawy a
yahoo.com <owner-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: "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
<owner-chemistry%%ccl.net> wrote:
From: erased
<owner-chemistry%%ccl.net>
Subject: CCL:G: G03:Different Charges on
Molecules
To: "El-Hendawy, Morad Metwally "
<m80elhendawy%%yahoo.com>
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
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