From owner-chemistry@ccl.net Tue Mar 9 18:13:00 2010 From: To: CCL Subject: CCL: G03:ONIOM Message-Id: <-41406-100309152911-806-dy/YMzUo1WZFWld2orMTWA-,-server.ccl.net> X-Original-From: Content-Type: multipart/alternative; boundary="0-1540732007-1268163282=:21952" Date: Tue, 9 Mar 2010 11:34:42 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: --0-1540732007-1268163282=:21952 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable I have a molecular system with two cations. I have tried ONIOM with the =0A= following line in the route section. However this does not generate any =0A= surface (HOMO) in gaussview when opening the checkpoint file.=A0 Thanks for= your suggestions in advance ***************************************************************************= **** #p=0A oniom(uhf/sto-3g*:uhf/sto-3g*)=A0 nosymm=A0 charge 1 2 1 2 1 2=A0 ; =0Atwo molecules with unity charge on each=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ; Two Cation structures wi= th=A0 layers H & L point charges=20 ***************************************************************************= **** Thanks=0A a lot. AR=0A=0A=0A --0-1540732007-1268163282=:21952 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

I have a molecular system with two cation= s. I have tried ONIOM with the =0Afollowing line in the route section. Howe= ver this does not generate any =0Asurface (HOMO) in gaussview when opening = the checkpoint file.  Thanks for your suggestions in advance

**= ***************************************************************************= **
#p=0A oniom(uhf/sto-3g*:uhf/sto-3g*)  nosymm  charge
1 2 1 2 1 2  ; =0Atwo molecules with unity charge on each

&nb= sp;            =     ; Two Cation structures with  layers H & L
point charges **************************************************************************= *****

Thanks=0A a lot.
AR

=0A=0A --0-1540732007-1268163282=:21952--