From chemistry-request@server.ccl.net Wed Oct 4 13:43:07 2000 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA15702 for ; Wed, 4 Oct 2000 13:43:06 -0400 Received: from qogolem (qogolem.usc.es [193.144.74.235]) by uscmail.usc.es (8.9.1/8.9.1) with SMTP id TAA15876 for ; Wed, 4 Oct 2000 19:42:49 +0200 (MET DST) Message-ID: <000c01c02e29$f9592640$eb4a90c1@qogolem.usc.es> From: "Armando Navarro" To: Subject: Printing DFT energy terms in Gaussian Date: Wed, 4 Oct 2000 19:38:55 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0009_01C02E3A.BBBA3F20" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 This is a multi-part message in MIME format. ------=_NextPart_000_0009_01C02E3A.BBBA3F20 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear members: Does anybody know how to print the different exchange (HF, LSDA and = NLSDA) energy contributions in hybrid functionals in G98? Thanks in Advance=20 Armando Navarro Facultade de qu=EDmica Departamento de qu=EDmica organica Universidade de Santiago de Compostela qoajnv@usc.es =20 ------=_NextPart_000_0009_01C02E3A.BBBA3F20 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear members:

Does anybody know how to print the = different=20 exchange (HF, LSDA and NLSDA) energy contributions in hybrid functionals = in=20 G98?

Thanks in Advance

Armando Navarro

Facultade de = química

Departamento de química=20 organica

Universidade de Santiago de=20 Compostela

qoajnv@usc.es

------=_NextPart_000_0009_01C02E3A.BBBA3F20-- From chemistry-request@server.ccl.net Thu Oct 5 09:18:56 2000 Received: from interlock.herc.com (interlock.herc.com [199.221.7.2]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA21495 for ; Thu, 5 Oct 2000 09:18:55 -0400 From: Goutam.Das@betzdearborn.com Received: from csdnsg1.herc.com ([147.116.14.51]) by interlock.herc.com with SMTP id JAA12935 (InterLock SMTP Gateway for ); Thu, 5 Oct 2000 09:18:39 -0400 Subject: Anion structures To: CHEMISTRY@ccl.net X-Mailer: Lotus Notes Release 5.0.2b December 16, 1999 Message-Id: Date: Thu, 5 Oct 2000 08:17:30 -0500 X-Priority: 3 (Normal) X-Mimetrack: Serialize by Router on CSDNSG1/Servers/Herc(Release 5.0.1b|September 30, 1999) at 10/05/2000 09:09:06 AM Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers Could anyone of you please provide me with references for X-ray/ ab initio minimized structures of phosphate, phosphonate and phosphinate anions? Thanx Goutam Das Research Scientist BetzDearborn Division of Hercules The Woodlands, TX 77380 281.367.6201 ext 425 From chemistry-request@server.ccl.net Thu Oct 5 14:30:18 2000 Received: from hws3.hws.edu (hws3.hws.edu [205.232.67.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA23173 for ; Thu, 5 Oct 2000 14:30:18 -0400 Received: from hws.edu ([172.30.170.203]) by HWS.EDU (PMDF V5.2-31 #41829) with ESMTP id <01JUZCC6XN3G00FNL4@HWS.EDU> for chemistry@ccl.net; Thu, 5 Oct 2000 14:31:12 EDT Date: Thu, 05 Oct 2000 14:31:36 -0400 From: Carol Parish Subject: ACS elections To: chemistry@ccl.net Message-id: <39DCC908.4052862@hws.edu> Organization: Department of Chemistry, Hobart and William Smith Colleges MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (Win95; U) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-Accept-Language: en Dear ACS-Member Colleagues; Please note that election ballots for officers of the American Chemical Society were mailed out last week and are appearing in mailboxes daily. Please make sure to take the time to cast your ballot. I would also like to urge you to vote for Eli Pearce as president of the ACS. Eli has the experience necessary to champion the causes of all A.C.S. members, regardless of discipline or degree level. I can personally attest to his appreciation for the ever increasing importance of computational chemistry. I have known Eli for many years as a friend and mentor, and as a leader on important A.C.S. and government tasks forces and committees. He has not only served with distinction in the Society as a Divisional Chair and Councilor but also as a thoughtful and progressive member of the A.C.S. Board of Directors. His leadership style is collaborative and inclusive. He has a great talent for working with a wide array of people and he is the kind of person who “gets things done.” Best Regards, Carol Parish Carol Parish, Ph.D. Department of Chemistry Hobart and William Smith Colleges Box 4178, Lansing Hall 206 Geneva, NY 14456 phone (315) 781-3607 fax (315) 781-3860 parish@hws.edu http://people.hws.edu/parish From chemistry-request@server.ccl.net Thu Oct 5 14:36:39 2000 Received: from hotmail.com (f277.law3.hotmail.com [209.185.240.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA23242 for ; Thu, 5 Oct 2000 14:36:38 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Thu, 5 Oct 2000 11:34:37 -0700 Received: from 130.86.253.240 by lw3fd.law3.hotmail.msn.com with HTTP; Thu, 05 Oct 2000 18:34:37 GMT X-Originating-IP: [130.86.253.240] From: "narisara tanvirat" To: garrett@scripps.edu Cc: Chemistry@ccl.net Subject: Problem Running AutoDock using example file Date: Thu, 05 Oct 2000 18:34:37 GMT Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 05 Oct 2000 18:34:37.0548 (UTC) FILETIME=[EA63BAC0:01C02EFA] Dear CCList I have tried to run AutoDock using example files, 3ptb and 1hvr. First my problem was there was no electrostatic map file so I use Autogrid3 command to create an e map. Then I tried to run AutoDock but I got some warning massage instead. For example, check grid map or segmentation fault(core dumped). To fix the first warning I went back and create new grid map files because I didnt see anything wrong with the one I created earlier. But for the second error massage I dont know how can I fix it I will summerize all the responses, Thanks so much narisara _________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com. Share information about yourself, create your own public profile at http://profiles.msn.com. From chemistry-request@server.ccl.net Thu Oct 5 18:42:15 2000 Received: from cheetah.it.wsu.edu (root@cheetah.it.wsu.edu [134.121.1.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA24375 for ; Thu, 5 Oct 2000 18:42:14 -0400 Received: from ucis (ucis.chem.wsu.edu [134.121.41.180]) by cheetah.it.wsu.edu (8.9.3/8.9.3) with SMTP id PAA10468; Thu, 5 Oct 2000 15:42:06 -0700 (PDT) Message-ID: <002201c02f1d$7c6ed810$b4297986@ucis> From: "Phillip D. Matz" To: "Carol Parish" , References: <39DCC908.4052862@hws.edu> Subject: Re: CCL:ACS elections Date: Thu, 5 Oct 2000 15:42:05 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 Regardless of your intent I find this style of campaigning entirely offensive. How would you like it if I spammed the CCL with advice on how I think everyone should vote in the upcoming US Presidential elections? This is a Computational Chemistry forum, not a political platform promoting forum. Please be respectful of the fact that many other CCL members wish to do as you have, but have refrained from doing so and in turn expect similar treatment. Respectfully, Phillip Matz ----- Original Message ----- From: "Carol Parish" To: Sent: Thursday, October 05, 2000 11:31 AM Subject: CCL:ACS elections > Dear ACS-Member Colleagues; > > Please note that election ballots for officers of the > American Chemical Society were mailed out last week and are > appearing in mailboxes daily. Please make sure to take the > time to cast your ballot. > > I would also like to urge you to vote for Eli Pearce as > president of the ACS. Eli has the experience necessary to > champion the causes of all A.C.S. members, regardless of > discipline or degree level. I can personally attest to his > appreciation for the ever increasing importance of > computational chemistry. > > I have known Eli for many years as a friend and mentor, and > as a leader on important A.C.S. and government tasks forces > and committees. He has not only served with distinction in > the Society as a Divisional Chair and Councilor but also as > a thoughtful and progressive member of the A.C.S. Board of > Directors. His leadership style is collaborative and > inclusive. He has a great talent for working with a wide > array of people and he is the kind of person who "gets > things done." > > > Best Regards, > > Carol Parish > > Carol Parish, Ph.D. > Department of Chemistry > Hobart and William Smith Colleges > Box 4178, Lansing Hall 206 > Geneva, NY 14456 > phone (315) 781-3607 > fax (315) 781-3860 > parish@hws.edu > http://people.hws.edu/parish > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Thu Oct 5 20:25:32 2000 Received: from Mercury.acs.unt.edu (mercury.acs.unt.edu [129.120.220.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA25006 for ; Thu, 5 Oct 2000 20:25:32 -0400 Received: from jove.acs.unt.edu (10759@jove.acs.unt.edu [129.120.220.41]) by Mercury.acs.unt.edu (8.8.8/8.8.8) with ESMTP id TAA00180; Thu, 5 Oct 2000 19:25:28 -0500 (CDT) Received: from localhost (tdp0006@localhost) by jove.acs.unt.edu (8.8.8/8.8.8) with ESMTP id TAA13558; Thu, 5 Oct 2000 19:25:23 -0500 (CDT) Date: Thu, 5 Oct 2000 19:25:23 -0500 (CDT) From: TREVOR D POWER To: "Phillip D. Matz" cc: Carol Parish , chemistry@ccl.net Subject: Re: CCL:ACS elections In-Reply-To: <002201c02f1d$7c6ed810$b4297986@ucis> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I agree Phillip. This is totally inappropriate and a total waste my time listening to political crap. I have the paperwork --- I can read. Give people a little credit. Regards, Trevor D. Power Department of Chemistry University of North Texas NT Station, Box 305070 Denton, Tx 76203-5070 tdp0006@unt.edu On Thu, 5 Oct 2000, Phillip D. Matz wrote: > Regardless of your intent I find this style of campaigning entirely > offensive. > > How would you like it if I spammed the CCL with advice on how I think > everyone should vote in the upcoming US Presidential elections? > > This is a Computational Chemistry forum, not a political platform promoting > forum. > > Please be respectful of the fact that many other CCL members wish to do as > you have, but have refrained from doing so and in turn expect similar > treatment. > > Respectfully, > Phillip Matz > > ----- Original Message ----- > From: "Carol Parish" > To: > Sent: Thursday, October 05, 2000 11:31 AM > Subject: CCL:ACS elections > > > > Dear ACS-Member Colleagues; > > > > Please note that election ballots for officers of the > > American Chemical Society were mailed out last week and are > > appearing in mailboxes daily. Please make sure to take the > > time to cast your ballot. > > > > I would also like to urge you to vote for Eli Pearce as > > president of the ACS. Eli has the experience necessary to > > champion the causes of all A.C.S. members, regardless of > > discipline or degree level. I can personally attest to his > > appreciation for the ever increasing importance of > > computational chemistry. > > > > I have known Eli for many years as a friend and mentor, and > > as a leader on important A.C.S. and government tasks forces > > and committees. He has not only served with distinction in > > the Society as a Divisional Chair and Councilor but also as > > a thoughtful and progressive member of the A.C.S. Board of > > Directors. His leadership style is collaborative and > > inclusive. He has a great talent for working with a wide > > array of people and he is the kind of person who "gets > > things done." > > > > > > Best Regards, > > > > Carol Parish > > > > Carol Parish, Ph.D. > > Department of Chemistry > > Hobart and William Smith Colleges > > Box 4178, Lansing Hall 206 > > Geneva, NY 14456 > > phone (315) 781-3607 > > fax (315) 781-3860 > > parish@hws.edu > > http://people.hws.edu/parish > > > > > > > > > > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > Admins > > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net > 70 > > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > jkl@ccl.net > > > > > > > > > > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Thu Oct 5 21:11:27 2000 Received: from server3.safepages.com (server3.safepages.com [216.127.146.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA25177 for ; Thu, 5 Oct 2000 21:11:27 -0400 Received: from quantumnt (5131-196-251.008.popsite.net [209.69.196.251]) by server3.safepages.com (Postfix) with SMTP id 339912379E; Thu, 5 Oct 2000 21:09:57 -0400 (EDT) Message-ID: <000f01c02f32$2420e620$0300a8c0@quantumnt> From: "Jim Kress" To: "Carol Parish" , References: <39DCC908.4052862@hws.edu> Subject: Re: CCL:ACS elections Date: Thu, 5 Oct 2000 21:09:55 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 This note concerning the ACS elections is SPAM and should not be posted on this list. Please direct your political (ACS or otherwise) activities to the lists and sites already created for that purpose. Thank you. Jim ----- Original Message ----- From: "Carol Parish" To: Sent: Thursday, October 05, 2000 2:31 PM Subject: CCL:ACS elections > Dear ACS-Member Colleagues; > > Please note that election ballots for officers of the > American Chemical Society were mailed out last week and are > appearing in mailboxes daily. Please make sure to take the > time to cast your ballot. > > I would also like to urge you to vote for Eli Pearce as > president of the ACS. Eli has the experience necessary to > champion the causes of all A.C.S. members, regardless of > discipline or degree level. I can personally attest to his > appreciation for the ever increasing importance of > computational chemistry. > > I have known Eli for many years as a friend and mentor, and > as a leader on important A.C.S. and government tasks forces > and committees. He has not only served with distinction in > the Society as a Divisional Chair and Councilor but also as > a thoughtful and progressive member of the A.C.S. Board of > Directors. His leadership style is collaborative and > inclusive. He has a great talent for working with a wide > array of people and he is the kind of person who "gets > things done." > > > Best Regards, > > Carol Parish > > Carol Parish, Ph.D. > Department of Chemistry > Hobart and William Smith Colleges > Box 4178, Lansing Hall 206 > Geneva, NY 14456 > phone (315) 781-3607 > fax (315) 781-3860 > parish@hws.edu > http://people.hws.edu/parish > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > From chemistry-request@server.ccl.net Thu Oct 5 23:09:01 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA25935 for ; Thu, 5 Oct 2000 23:09:01 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id XAA01463; Thu, 5 Oct 2000 23:08:55 -0400 (EDT) Date: Thu, 5 Oct 2000 23:08:55 -0400 (EDT) From: Jan Labanowski To: chemistry@ccl.net cc: Jan Labanowski Subject: ACS Elections... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sorry for interference... If I may... I would sleep better if the topic of ACS elections died quickly and did not consume the CCL in flames... I am happy that I dropped my ballot envelope to the mailbox before I saw the message. If I may appeal to all who are voting... In your great wisdom, please totally disregard everything what has been said on this topic on CCL, including my message (is this a double negation or not? {;-)). Jan jkl@ccl.net Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/