G98 on HP V-Class

From chemistry-request@www.ccl.net Thu Apr 1 10:45:30 1999 Received: from castle-smtp.amgen.com (firewall-user@ns2.amgen.com [138.133.17.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA18743 Thu, 1 Apr 1999 10:45:29 -0500 (EST) Received: by castle-smtp.amgen.com; id HAA05490; Thu, 1 Apr 1999 07:45:28 -0800 (PST) Received: from imc-exch.amgen.com(138.133.10.75) by castle-smtp.amgen.com via smap (3.2) id xma005450; Thu, 1 Apr 99 07:45:22 -0800 Received: by imc-exch.amgen.com with Internet Mail Service (5.5.2232.9) id ; Thu, 1 Apr 1999 07:45:40 -0800 Message-ID: <548152BB0AD9D2119C400008C7CFE8C833FF84@gold-exch.amgen.com> From: "Ghose, Arup" To: "'chemistry@www.ccl.net'" Subject: Extinction coefficient Date: Thu, 1 Apr 1999 07:44:59 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain Folks: We are trying to find out various empirical as well as quantum mechanical methods of calculating lambda(max) and extinction coefficients for organic compounds in the UV/visible spectra. Please share your knowledge. I will summarize. Thanks -Arup Ghose Amgen Thousand Oaks, CA 91320 From chemistry-request@www.ccl.net Thu Apr 1 13:59:34 1999 Received: from hscmg02.hou.ucarb.com ([144.68.4.25]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA20533 Thu, 1 Apr 1999 13:59:33 -0500 (EST) Received: by hscmg02.hou.ucarb.com with Internet Mail Service (5.5.2448.0) id ; Thu, 1 Apr 1999 12:59:27 -0600 Message-ID: From: "Smith JA (Jack)" To: "'CCL'" Subject: G98 on HP V-Class Date: Thu, 1 Apr 1999 12:59:15 -0600 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2448.0) Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01BE7C71.C338B618" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01BE7C71.C338B618 Content-Type: text/plain I'm looking for examples of running G98 on an HP Exemplar V-Class machine in parallel. I've found examples for GAUSSIAN on HP SPP-2000 (X/S-Class) machines (under SPP-UX), but I'd like examples using the newer V-Class machines under HP-UX. Quick responses would be appreciated. - Jack -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Jack A. Smith || Union Carbide || Phone: (304) 747-5797 Catalyst Skill Center || FAX: (304) 747-4672 P.O. Box 8361 || S. Charleston, WV 25303 || smithja@ucarb.com -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- ------_=_NextPart_001_01BE7C71.C338B618 Content-Type: text/html Content-Transfer-Encoding: quoted-printable G98 on HP V-Class

I'm looking for examples of = running G98 on an HP Exemplar V-Class machine in parallel. I've = found examples for GAUSSIAN on HP SPP-2000 (X/S-Class) machines (under = SPP-UX), but I'd like examples using the newer V-Class machines under = HP-UX. Quick responses would be appreciated.

- Jack

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Jack A. = Smith           &= nbsp; ||
Union = Carbide           = ; || Phone: (304) 747-5797
Catalyst Skill = Center     || FAX:    (304) = 747-4672
P.O. Box = 8361           &n= bsp; ||
S. Charleston, WV = 25303 || smithja@ucarb.com
-=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-

------_=_NextPart_001_01BE7C71.C338B618-- From chemistry-request@www.ccl.net Thu Apr 1 14:26:34 1999 Received: from carpincho.overnet.com.ar (carpincho.overnet.com.ar [200.10.96.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA20853 Thu, 1 Apr 1999 14:26:31 -0500 (EST) Received: from nppp136.overnet.com.ar (nppp136.overnet.com.ar [200.16.162.144]) by carpincho.overnet.com.ar (8.9.3/8.9.3) with SMTP id QAA07368 for ; Thu, 1 Apr 1999 16:40:45 -0300 Message-Id: <3.0.6.16.19990401161924.2f3ffeb0@pop.overnet.com.ar> X-Sender: dfa953uo@pop.overnet.com.ar (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (16) Date: Thu, 01 Apr 1999 16:19:24 To: chemistry@www.ccl.net From: "Dr. Daniel Glossman" Subject: gaussian basis sets Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters: Are there any basis set available in Gaussian which are more extended than 6-311++G**? If yes, how can they be accessed? Thanks in advance Daniel Glossman ************************************************************************** Dr. Daniel Glossman Universidad Nacional de Lujan e-mail: glossman@overnet.com.ar Departamento de Ciencias Basicas phone: (+54) 2323 423171 Casilla de Correo 221 FAX: (+54) 2323 425795 (6700) Lujan Argentina From chemistry-request@www.ccl.net Sat Apr 3 10:49:10 1999 Received: from quartz.super.arizona.edu (quartz.Super.Arizona.EDU [128.196.131.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA12461 Sat, 3 Apr 1999 10:49:09 -0500 (EST) Received: from localhost (fan@localhost) by quartz.super.arizona.edu (8.8.7/8.8.7) with SMTP id IAA09066 for ; Sat, 3 Apr 1999 08:49:09 -0700 (MST) X-Authentication-Warning: quartz.super.arizona.edu: fan owned process doing -bs Date: Sat, 3 Apr 1999 08:49:09 -0700 (MST) From: Hua-Jun Fan X-Sender: fan@quartz.super.arizona.edu Reply-To: Hua-Jun Fan To: CCL Computational Chemistry List Subject: Re: DSW-Xalpha In-Reply-To: <3.0.3.32.19990314114937.006ef968@146.202.6.218> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII CCL netters, I had question about using DSW-Xalpha methods in calculating Re6 cluster. I have read a paper about it and am interested in repeating the calculations. The authors's email address on the paper is not right. The paper is published by Dr. Arratia-perez on J. Chem.Phy. vol 110, num. 5, 1999 Feb issue about DSW-Xalpha calculation on Re cluster. I wonder if anyone have any suggestion/advice on the software availability, and a bit of detail about it how the calculations are performed, even the priciple about the methods, calculations. (I am quite new to this area, all I knew about it is not very many methods are available to do this kind of cluster) From paper, there is not much information in it. CCL has been a great resource. I will summerize the replies. Thanks in advance. Huajun Fan University of Arizona