From chemistry-request -8 at 8- server.ccl.net  Thu Jul 20 10:24:24 2000
Received: from nmr-v.ioc.ac.ru (root #at# nmr-v.ioc.ac.ru [193.233.3.213])
	by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA07429
	for <CHEMISTRY.,at,.ccl.net>; Thu, 20 Jul 2000 10:24:22 -0400
From: val $#at#$ nmr-v.ioc.ac.ru
Received: (from val /at\localhost)
	by nmr-v.ioc.ac.ru (8.9.3/8.9.3) id SAA17696;
	Sat, 22 Jul 2000 18:27:04 +0400
Date: Sat, 22 Jul 2000 18:27:04 +0400
MIME-Version: 1.0
To: CHEMISTRY-!at!-ccl.net
Subject: G98: ONIOM and Amber on TM systems
Message-ID: <1000_17693_964276024_1 $#at#$ nmr-v>
Content-ID: <1000_17693_964276024_2.,at,.nmr-v>
Content-type: text/richtext
Content-Transfer-Encoding: quoted-printable

<nl>
Hi!
<nl><nl>

I am trying to optimize platinum organometallic complex
at the ONIOM(HF/lanl2dz:Amber) level. Where platinum
atom and the neighbors are defined as the high layer (HF) =

and the rest system as low layer (MM).
<nl><nl>

Unfortunately, the program stops with the error message:
<nl><nl>

> Missing atomic parameters for atom     1 IAtTyp=3D           0
<nl><nl>

where atom 1 is platinum, which is defined as high layer
and should not be treated with MM.
<nl><nl>

Is it a known thing in G98? What the solution possible?
<nl><nl>

Can anybody send me an example of input file of oniom/amber
application on transition metal containing system?
<nl><nl>

thanks! will be summarized.
<nl><nl>

best regards, Valentine.
<nl><nl>

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
<nl>                                             ,         ,      ,   ,
Valentine P. Ananikov                        |\\\\ ////|     /////|
NMR Group                                    | \\\|/// |    ///// |
ND Zelinsky Institute of Organic Chemistry   |  |~~~|  |   |~~~|  |
Leninsky Prospect 47                         |  |=3D=3D=3D|  |   |=3D=3D=3D=
|  |
Moscow  117913                               |  |   |  |   |   |  |
Russia                                       |  | A |  |   | Z |  |
<nl>                                              \ |   | /    |   | /
e-mail: val -A_T- cacr.ioc.ac.ru                     \|=3D=3D=3D|/     |=3D=3D=3D=
|/
http://nmr.ioc.ac.ru/Staff/AnanikovVP/          '---'      '---'
<nl>  Fax +7 (095)1355328   Phone +7 (095)9383536
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
<nl><nl>