From hao@IRIS.bio.ustc.edu.cn Sun Oct 20 02:15:59 1996 Received: from gateway.nic.ustc.edu.cn for hao@IRIS.bio.ustc.edu.cn by www.ccl.net (8.8.0/950822.1) id BAA14164; Sun, 20 Oct 1996 01:48:46 -0400 (EDT) Received: from hpe25.nic.ustc.edu.cn by gateway.nic.ustc.edu.cn; Sun, 20 Oct 1996 13:43:31 +0800 Received: from IRIS.bio.ustc.edu.cn by hpe25.nic.ustc.edu.cn with SMTP (8.6.10/16.2) id NAA04050; Sun, 20 Oct 1996 13:41:54 +0800 Received: by IRIS.bio.ustc.edu.cn (940816.SGI.8.6.9/940406.SGI) for chemistry@www.ccl.net id NAA27426; Sun, 20 Oct 1996 13:34:08 -0700 Date: Sun, 20 Oct 1996 13:34:08 -0700 From: hao@IRIS.bio.ustc.edu.cn (Hu Hao) Message-Id: <199610202034.NAA27426@IRIS.bio.ustc.edu.cn> To: chemistry@www.ccl.net Subject: seeking MNDO parameters for the element Mg Hi, All I'm studying a molecular system by MOPAC program. The system contains Mg++ and I want to study it by MNDO method. But there are no MNDO parameters for Mg available in MOPAC program. It would be more appreciated if someone can tell me where I can find the MNDO parameters for the element Mg. Thanks Hao Hu hao@iris.bio.ustc.edu.cn -- _______________________________________________________________________ Hao Hu 2-615, West Campus, USTC Email: hao@iris.bio.ustc.edu.cn Hefei, Anhui 230026 WWW : http://iris.bio.ustc.edu.cn/~hao P.R.China Tel : 0551-3603754 _______________________________________________________________________ From hao@IRIS.bio.ustc.edu.cn Sun Oct 20 02:36:30 1996 Received: from gateway.nic.ustc.edu.cn for hao@IRIS.bio.ustc.edu.cn by www.ccl.net (8.8.0/950822.1) id BAA14109; Sun, 20 Oct 1996 01:41:36 -0400 (EDT) Received: from hpe25.nic.ustc.edu.cn by gateway.nic.ustc.edu.cn; Sun, 20 Oct 1996 13:43:31 +0800 Received: from IRIS.bio.ustc.edu.cn by hpe25.nic.ustc.edu.cn with SMTP (8.6.10/16.2) id NAA04050; Sun, 20 Oct 1996 13:41:54 +0800 Received: by IRIS.bio.ustc.edu.cn (940816.SGI.8.6.9/940406.SGI) for chemistry@www.ccl.net id NAA27426; Sun, 20 Oct 1996 13:34:08 -0700 Date: Sun, 20 Oct 1996 13:34:08 -0700 From: hao@IRIS.bio.ustc.edu.cn (Hu Hao) Message-Id: <199610202034.NAA27426@IRIS.bio.ustc.edu.cn> To: chemistry@www.ccl.net Subject: seeking MNDO parameters for the element Mg Hi, All I'm studying a molecular system by MOPAC program. The system contains Mg++ and I want to study it by MNDO method. But there are no MNDO parameters for Mg available in MOPAC program. It would be more appreciated if someone can tell me where I can find the MNDO parameters for the element Mg. Thanks Hao Hu hao@iris.bio.ustc.edu.cn -- _______________________________________________________________________ Hao Hu 2-615, West Campus, USTC Email: hao@iris.bio.ustc.edu.cn Hefei, Anhui 230026 WWW : http://iris.bio.ustc.edu.cn/~hao P.R.China Tel : 0551-3603754 _______________________________________________________________________ From ps@ocisgi7.unizh.ch Sun Oct 20 08:15:59 1996 Received: from rzusuntk.unizh.ch for ps@ocisgi7.unizh.ch by www.ccl.net (8.8.0/950822.1) id HAA15310; Sun, 20 Oct 1996 07:33:49 -0400 (EDT) Received: from ocisgi7.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA07336; Sun, 20 Oct 96 13:33:49 +0200 Received: by ocisgi7.unizh.ch (950215.SGI.8.6.10/920502.SGI) id MAA07890; Sun, 20 Oct 1996 12:25:35 +0100 From: ps@ocisgi7.unizh.ch (Serge Pachkovsky) Message-Id: <199610201125.MAA07890@ocisgi7.unizh.ch> Subject: Re: CCL:M:seeking MNDO parameters for the element Mg To: hao@IRIS.bio.ustc.edu.cn (Hu Hao) Date: Sun, 20 Oct 1996 12:25:35 +0100 (MET) Cc: chemistry@www.ccl.net In-Reply-To: <199610202034.NAA27426@IRIS.bio.ustc.edu.cn> from "Hu Hao" at Oct 20, 96 01:34:08 pm X-Mailer: ELM [version 2.4 PL25] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > I'm studying a molecular system by MOPAC program. The system contains Mg++ and > I want to study it by MNDO method. But there are no MNDO parameters for Mg > available in MOPAC program. It would be more appreciated if someone can tell > me where I can find the MNDO parameters for the element Mg. You might want to try this reference for MNDO parameters for Mg: A.A.Voityuk, Zh. Strukt. Khim. 28, 128 (1987) Regards, /Serge.P