From owner-nwchem-users@emsl.pnl.gov Fri Aug 8 10:59:23 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m78HxMrH019146 for ; Fri, 8 Aug 2008 10:59:22 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m78HxLcF019143 for nwchem-users-outgoing-0915; Fri, 8 Aug 2008 10:59:21 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 5.4 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AkABAMslnEjZkrY5mmdsb2JhbACCLC+LTIMaAQEBAQEIBQgHEQObIQ X-IronPort-AV: E=Sophos;i="4.31,328,1215414000"; d="scan'208";a="81115030" X-FD: True DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.fr; h=Received:X-Mailer:Date:From:Reply-To:Subject:To:In-Reply-To:MIME-Version:Content-Type:Message-ID; b=LvtC/G0vIVduDViGlTkD0FrPdnkERwn7htn8Jq77vpp9xsytPCWJA86Qc89gbjl5JCiKHKUpz2Qij88uUMFaGIal6lim267yVqZW70aixTp98272670zyjr7Ifk8u7HEp24xSKuFSl7GVzFSmXHnCiNZyhTfdoeC2S0376Ax+Mg=; X-Mailer: YahooMailWebService/0.7.218 Date: Fri, 8 Aug 2008 17:59:15 +0000 (GMT) From: jacob fosso tande Reply-To: fossotaj@yahoo.fr Subject: RE: [NWCHEM] change in commands in Chinook To: "Michael E. Green" , nwchem-users@emsl.pnl.gov, "Govind, Niri" In-Reply-To: MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1600272783-1218218355=:77405" Message-ID: <965764.77405.qm@web27907.mail.ukl.yahoo.com> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --0-1600272783-1218218355=:77405 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi everyone, I am new to the house. Can someone help me on how to use D-plot to compute the density of the valence electrons of a molecule? Does it suffice to state << use valence electron>> in the d-plot directive? Thanks for your help Jacob =C2=A0 --- En date de=C2=A0: Mer 6.8.08, Govind, Niri = a =C3=A9crit=C2=A0: De: Govind, Niri Objet: RE: [NWCHEM] change in commands in Chinook =C3=80: "Michael E. Green" , nwchem-users@emsl.pnl= .gov Date: Mercredi 6 Ao=C3=BBt 2008, 20h48 Hi Michael, The following link has all the information. Here's the link: =20 http://www.emsl.pnl.gov/capabilities/computing/comp_center/chinook_detai ls.jsp=20 Best, -Niri -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Michael E. Green Sent: Wednesday, August 06, 2008 11:24 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] change in commands in Chinook Hello, After we switched to Chinook, we found we could not use commands to show the queue, or get the job numbers.=20 bjobs doesn't work anymore. Are we in the wrong directory, or do we have to load a path, or has something else changed? Could we find out what has replaced the old commands?=20 Thanks. Michael Green ********************** Michael E. Green Professor of Chemistry City College of New York 160 Convent Avenue New York NY 10031 (212)650-6034 (212)650-6107 (fax) green@sci.ccny.cuny.edu =0A=0A=0A ____________________________________________________________= _________________ =0AEnvoyez avec Yahoo! Mail. Une boite mail plus intellig= ente http://mail.yahoo.fr --0-1600272783-1218218355=:77405 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hi everyone,
I am new to the house. Can so= meone help me on how to use D-plot to compute the density of the valence electrons of a molecule? Does it suffice to state << use valence electron>> in the d-plot directive?
Thanks for your help
Jacob<= br>
  --- En = date de : Mer 6.8.08, Govind, Niri <niri.govind@pnl.gov> a =C3=A9crit :
De: Govind, Ni= ri <niri.govind@pnl.gov>
Objet: RE: [NWCHEM] change in commands in= Chinook
=C3=80: "Michael E. Green" <green@sci.ccny.cuny.edu>, nwc= hem-users@emsl.pnl.gov
Date: Mercredi 6 Ao=C3=BBt 2008, 20h48

Hi Michael,

The following link has all the information.

Her= e's the link:

http://www.emsl.pnl.gov/capabilities/computing/comp_c= enter/chinook_detai
ls.jsp

Best,
-Niri

-----Original M= essage-----
From: owner-nwchem-users@emsl.pnl.gov
[mailto:owner-nwche= m-users@emsl.pnl.gov] On Behalf Of Michael E. Green
Sent: Wednesday, Aug= ust 06, 2008 11:24 AM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] change= in commands in Chinook

Hello,
After we switched to Chinook,= we found we could not use commands to
show the queue, or get the job nu= mbers.
bjobs doesn't work anymore. Are we in the wrong directory, or do= we have
to load a path, or has something else changed?
Could we= find out what has replaced the old commands?
Thanks.
= Michael Green
**********************
Michael E. Green
Professor = of Chemistry
City College of New York
160 Convent Avenue
New York = NY 10031
(212)650-6034
(212)650-6107 (fax)
green@sci.ccny.cuny.edu=

=0A=0A=0A
= =0AEnvoy=C3=A9 avec Yahoo! Mail.
Une boite mail plus intelligente. = --0-1600272783-1218218355=:77405--