From owner-chemistry@ccl.net Tue Mar 30 09:04:00 2010 From: "Zhou Panwang pwzhou]![gmail.com" To: CCL Subject: CCL:G: restarting a job Message-Id: <-41549-100330044514-32303-vKz3Avc1cNLPw7f9I58+OQ..server.ccl.net> X-Original-From: Zhou Panwang Content-Type: multipart/alternative; boundary=000e0cd11604fdc4a104830034aa Date: Tue, 30 Mar 2010 16:13:09 +0800 MIME-Version: 1.0 Sent to CCL by: Zhou Panwang [pwzhou],[gmail.com] --000e0cd11604fdc4a104830034aa Content-Type: text/plain; charset=ISO-8859-1 Yes, that's right. However, you need also the rwf file expect for the chk file in G09. 2010/3/29 Haibin Scopus lihb734^yahoo.com > > Dear Sir: > If you are using G09, you can use Restart Keywords to realize your > purpose. Restart have become a keyword, not a optioin. > > ------------------------------ > ------------------------------ > *Haibin Li* > Institute of Functional Material Chemistry, Faculty of Chemistry > *Northeast Normal University* > changchun, Jilin, 130024 PR CHINA > > E-mail: lihb734]^[nenu.edu.cn; lihb734]^[yahoo.com > http://www.nenu.edu.cn > > > --- On *Fri, 3/26/10, gaurav panwar gauravniperpi,gmail.com > * wrote: > > > From: gaurav panwar gauravniperpi,gmail.com > Subject: CCL:G: restarting a job > To: "Li, Hai-Bin " > Date: Friday, March 26, 2010, 10:23 AM > > Dear CCL members, > How we can restart a born-Oppenheimer molecular dynamics(BOMD) job in > gaussian using checkpoint file. > > > > -- ======================================== Panwang Zhou State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences. Tel: 0411-84379195 Fax: 0411-84675584 ======================================== --000e0cd11604fdc4a104830034aa Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Yes, that's right. However, you need also the rwf file expect for the c= hk file in G09.

2010/3/29 Haibin Scopus l= ihb734^yahoo.com <owner-chemistry .. ccl.net>

Dear Sir:
=A0=A0 If you are using G09, you can use Restart Keywords to realize y= our purpose. Restart have become a keyword, not a optioin.
=A0
Haibin Li
Institute of Functional Material Chemistry, Faculty of Chemistry
Northeast Normal University
changchun, Jilin, 130024 PR CHINA
<= br>E-mail: lihb734]^[nenu.= edu.cn; lihb734]^[yahoo.= com
http://www.nenu.edu.cn=


--- On Fri, 3/26/10, gaurav panwar gauravniperpi,gmail.com <owner-chemis= try]^[ccl.net> = wrote:

From: gaurav panwar gauravniperpi,gmail.com <owner-chemistry]^[ccl.net>
Subject: CCL:G: restarting a job
To: "Li, Hai-Bin " <lihb73= 4]^[yahoo.com>
Dat= e: Friday, March 26, 2010, 10:23 AM

Dear CCL members,
=A0=A0=A0 How we can restart a born-Oppenheimer = molecular dynamics(BOMD) job in gaussian using checkpoint file.






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=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
Panwang Zhou
State Key Laboratory of M= olecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chine= se Academy of Sciences.
Tel: 0411-84379195 Fax: 0411-84675584
=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

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