From owner-chemistry@ccl.net Sun Sep 19 02:39:00 2010 From: "Shirin Seifert shirin.seifert!=!gmail.com" To: CCL Subject: CCL: Guess=Read Message-Id: <-42790-100919023701-18187-j8kt1egSn+HN11jh5UgsEw,,server.ccl.net> X-Original-From: Shirin Seifert Content-Type: multipart/alternative; boundary=0016e65ae5965ed545049097058e Date: Sun, 19 Sep 2010 11:06:51 +0430 MIME-Version: 1.0 Sent to CCL by: Shirin Seifert [shirin.seifert.:.gmail.com] --0016e65ae5965ed545049097058e Content-Type: text/plain; charset=ISO-8859-1 Thank you Samuel.However, I need to do several jobs on the same chkpoint file using --Link1-- option. On Sat, Sep 18, 2010 at 3:32 PM, fatso fatsi wrote: > Hi Shirin, > > I don't think or know if what you say is possible. Follow this steps > however: > > a) copy your original chkpoint file to a new name. > you can use something like: cp original.chk real-original.chk > > b) do you guess=read run on the original.chk file > > c) rename the chk files after your calculation is done. > > I hope that works, > Samuel Odoh > > On Sat, Sep 18, 2010 at 1:58 AM, Shirin Seifert shirin.seifert a gmail.com > wrote: > >> Dear All, >> When I use guess= read in the route section, can I save the generated >> checkpoint file into a new one (with different name)? how? >> Thanks in advance >> > > --0016e65ae5965ed545049097058e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Thank you Samuel.However, I need to do several jobs on the same chkpoint fi= le using=A0 --Link1-- option.


On Sat= , Sep 18, 2010 at 3:32 PM, fatso fatsi <fatsi.fatso^gmail.com> wrote:
=A0Hi Shirin,
=
=A0I don't think or know if what you say is possible. Follow this s= teps however:

a) copy your original chkpoint file to a new name.
=A0=A0=A0 you can= use something like: cp original.chk real-original.chk

b) do you guess=3Dread run on the original.chk file

c) rename th= e chk files after your calculation is done.

I hope that works,
Sa= muel Odoh

On Sat, Sep 18, 2010 at 1:58 AM= , Shirin Seifert shirin.seifert a gmail.com <owner-chemistry^ccl.net> wrote:
Dear All,
When= I use guess=3D read in the route section, can I save the generated checkpo= int file into a new one (with different name)? how?
Thanks in advance


--0016e65ae5965ed545049097058e-- From owner-chemistry@ccl.net Sun Sep 19 04:09:00 2010 From: "Jun Zhang coolrainbow * yahoo.cn" To: CCL Subject: CCL: Second edition of Molecular Electronic-structure Theory has just been released Message-Id: <-42791-100919040747-24635-wqbBvo1KvyyKDN6vxFYqyQ{=}server.ccl.net> X-Original-From: Jun Zhang Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Sun, 19 Sep 2010 16:07:35 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Jun Zhang [coolrainbow*yahoo.cn] Hello: The second edition of the excellent monograph by Helgaker, Jørgensen, and Olsen, Molecular Electronic-structure Theory, has just been released. see http://www.amazon.com/Molecular-Electronic-structure-Theory-P-Jorgensen/dp/0470017600/ref=ntt_at_ep_dpt_1 Has anyone read the second edition and how many differences compared with the first edition? Another question is, it is said that the monograph has a "second volume" which contains topics such as the molecular properties, geometry optimization and others, but I have never found it. Has anyone ever seen it? If so, pleas tell me where I can purchase it. Thank you for your help Jun Zhang Nankai University coolrainbow!=!yahoo.cn From owner-chemistry@ccl.net Sun Sep 19 12:13:00 2010 From: "Jon Mikel Azpiroz jmkimteo^hotmail.com" To: CCL Subject: CCL:G: Scan - Gaussian 03 Message-Id: <-42792-100919120001-32402-zCDan1xZbpqy/AMomwo+pA*server.ccl.net> X-Original-From: "Jon Mikel Azpiroz" Date: Sun, 19 Sep 2010 12:00:00 -0400 Sent to CCL by: "Jon Mikel Azpiroz" [jmkimteo _ hotmail.com] Dear members, I am trying to perform a relaxed PES scan in Gaussian 03. I would like to perform the scan changing the variables under study SIMULTANEOUSLY. If I try to scan the variables A and B, all the combinations are calculated: A1B1, A1B2 ... A2B1, A2B2 ... AnBn. I wonder if there is a way to calculate A1B1, A2B2 ... AnBn. Thank you in advance. Regards. Jon Mikel Azpiroz University of the Basque Country