From chemistry-request@ccl.net Wed Aug 4 12:25:42 2004 Received: from ned.sims.nrc.ca (ned.SIMS.nrc.ca [132.246.109.100]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i74HPfWb010484 for ; Wed, 4 Aug 2004 12:25:41 -0500 Received: from ned.sims.nrc.ca (localhost [127.0.0.1]) by ned.sims.nrc.ca (8.12.6/8.12.6/SuSE Linux 0.6) with ESMTP id i74HX8t1030413 for ; Wed, 4 Aug 2004 13:33:08 -0400 Received: from localhost (ps@localhost) by ned.sims.nrc.ca (8.12.6/8.12.6/Submit) with ESMTP id i74HX83U030410 for ; Wed, 4 Aug 2004 13:33:08 -0400 Date: Wed, 4 Aug 2004 13:33:08 -0400 (EDT) From: Serguei Patchkovskii Reply-To: Serguei.Patchkovskii..at..nrc.ca To: chemistry..at..ccl.net Subject: announcement: deMon2k v. 1.0.4 is available for download Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by AMaViS - amavis-milter (http://www.amavis.org/) X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net August 4, 2004 On behalf of the deMon developers community, it is my pleasure to announce the release of deMon2k 1.0.4 - the first public release of the new version deMon in three years. deMon is a code for electronic structure calculations in molecular systems, using density functional theory (DFT). The major features of deMon2k include: * Variational auxiliary fitting of the charge densities, allowing rapid, accurate DFT calculations on large systems. * Ab initio molecular dynamics the Born-Oppenheimer energy surface * Support for scalar effective core potentials (ECPs). * Support for common local and gradient-corrected exchange- correlation functionals. * Hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, including effective capping potentials * Support for periodic boundary conditions in QM/MM simulations * Interface to NMR properties packages MASTER and MAG (chemical shielding, A-tensors, and EFG tensor modules are included). * Interface to Vu advanced scientific visualization package. * Various properties and analysis tools. The fully functional precompiled binaries of deMon2k 1.0.4 for a few most popular computer platforms can be downloaded from the deMon home page, at: http://www.deMon-software.com/ For further information, to obtain access to deMon source code, or to join the deMon developers community, you are welcome to contact deMon gatekeeper, at: deMonkey..at..deMon-software.com On behalf of all deMon developers, Serguei From chemistry-request@ccl.net Wed Aug 4 17:18:38 2004 Received: from calmail-be2.berkeley.edu (mailfarm.Berkeley.EDU [128.32.61.106]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i74MIbWb008294 for ; Wed, 4 Aug 2004 17:18:37 -0500 Received: from [128.32.198.91] (account shaji(at)calmail.berkeley.edu) by calmail-be2.berkeley.edu (CommuniGate Pro WebUser 4.1.8) with HTTP id 901582 for chemistry(at)ccl.net; Wed, 04 Aug 2004 15:26:01 -0700 From: "CHEMPATH, SHAJI" Subject: G03: LANL2DZ basis set for Se Te... To: chemistry(at)ccl.net X-Mailer: CommuniGate Pro WebUser Interface v.4.1.8 Date: Wed, 04 Aug 2004 15:26:01 -0700 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello CCLers I get the following warning while using LANL2DZ basis set for Se or (Te) atom in Gaussian 03. " Warning! Se atom 1 may be hypervalent but has no d functions." In the Gaussian book (Exploring Chemistry.. Foresman and Frisch) I saw something about adding diffuse functions manually with a file called "plus.gbn" do I have to add d functions manually? or is the LANL2DZ basis set good enough. I am mainly interested in the structure of molecules like (H2SeO4) I saw a thread titled "generating or augmenting basis sets" from last year on ccl.net but could not find the answer. Thanks a lot for your help -------------------------------------------- Shaji Chempath From chemistry-request@ccl.net Wed Aug 4 15:42:24 2004 Received: from smtp810.mail.sc5.yahoo.com (smtp810.mail.sc5.yahoo.com [66.163.170.80]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i74KgMWb032117 for ; Wed, 4 Aug 2004 15:42:23 -0500 Message-Id: <200408042042.i74KgMWb032117.-at-.server.ccl.net> Received: from unknown (HELO bcnnt) (tapas.kar.-at-.sbcglobal.net@68.254.30.112 with login) by smtp810.mail.sc5.yahoo.com with SMTP; 4 Aug 2004 20:49:49 -0000 From: "Tapas Kar" To: "CCL" Subject: SCF Convergence problem in G03 Date: Wed, 4 Aug 2004 16:49:49 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0009_01C47A43.0F6FA8F0" X-Mailer: Microsoft Office Outlook, Build 11.0.5510 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 Thread-Index: AcR6ZJTilA1j0l3FTLCXuAIbCWhmQQ== X-Spam-Status: No, hits=2.0 required=7.5 tests=HTML_60_70,HTML_MESSAGE, IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0009_01C47A43.0F6FA8F0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hi experts, I am getting SCF convergence problem with single-point calculations on large C200-O3 to C260-O3 systems using B3LYP/6-31G* basis in G03. I tried vshift=300, SCF=QC and different guess with no luck. Also tried anion(-2) and cation (+2)of the same. Energy is highly oscillating from one step to other, even +/- 20au. Is there any option in G03 to get my job done. Gamess looks don't allow more than certain number of basis functions. Thanks Tapas ---------------------------------------------------------------------------- ---- "We owe a lot to the Indians, who taught us how to count, without which no worthwhile scientific discovery could have been made." - Albert Einstein - ---------------------------------------------------------------------------- ---- Tapas Kar, Ph. D Department of Chemistry & Biochemistry Utah State University Logan, UT 84322-0300 Tel: 435-797-7230 Fax: 435-797-3390 Email: tapaskar.-at-.cc.usu.edu Web: http://www.chem.usu.edu/faculty/Tapas/index.html http://www.chem.usu.edu/~tapaskar/index.html ------=_NextPart_000_0009_01C47A43.0F6FA8F0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi experts,

I am getting SCF convergence problem with = single-point calculations on large C200-O3 to C260-O3 systems using B3LYP/6-31G* = basis in G03. I tried vshift=3D300, SCF=3DQC  and different guess with no = luck. Also tried anion(-2) and cation (+2)of the same.  Energy is highly = oscillating > from one step to other, even +/- 20au. Is there any option in G03 to get = my job done. Gamess looks don’t allow more than certain number of basis functions.

 

Thanks

Tapas

 

------------------------------------------------------= --------------------------
"We owe a lot to the Indians, who taught us how to count, without =
which no worthwhile scientific discovery could have been made." =
            &= nbsp;           &n= bsp;           &nb= sp;      - Albert Einstein -
-------------------------------------------------------------------------= -------
Tapas Kar, Ph. D
Department of Chemistry & Biochemistry
Utah = State University
Logan, = UT 84322-0300

 

Tel: 435-797-7230
Fax: 435-797-3390
Email: tapaskar.-at-.cc.usu.edu
Web: http://www.chem= .usu.edu/faculty/Tapas/index.html
         http://www.chem.usu= .edu/~tapaskar/index.html

 

 

 


 

 

------=_NextPart_000_0009_01C47A43.0F6FA8F0-- From chemistry-request@ccl.net Wed Aug 4 12:51:19 2004 Received: from ntmms01.chla.usc.edu ([128.125.179.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i74HpIWb012872 for ; Wed, 4 Aug 2004 12:51:19 -0500 Received: from 10.3.1.165 by ntmms01.chla.usc.edu with ESMTP (CHLA SMTP Relay (MMS v5.6.0)); Wed, 04 Aug 2004 10:58:37 -0700 X-Server-Uuid: 3F66CE27-8E7A-45D4-9872-50BC1A7F95DE Received: by ntsmtp01.chla.usc.edu with Internet Mail Service ( 5.5.2653.19) id ; Wed, 4 Aug 2004 10:58:37 -0700 Message-ID: <73564B8DE398D61180500008C75D7E49033E6076@NTMAIL03> From: "Pandey, Jaya" To: "'chemistry[at]ccl.net'" Subject: Download of libraries Date: Wed, 4 Aug 2004 10:58:35 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) X-WSS-ID: 6D0FFC471VS43556-01-01 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, Can someone tell me a source of downloading libraires for screening with the docking tools? Thanks, Jaya From chemistry-request@ccl.net Wed Aug 4 18:36:59 2004 Received: from ntmms01.chla.usc.edu ([128.125.179.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i74NawWb014158 for ; Wed, 4 Aug 2004 18:36:58 -0500 Received: from 10.3.1.165 by ntmms01.chla.usc.edu with ESMTP (CHLA SMTP Relay (MMS v5.6.0)); Wed, 04 Aug 2004 16:44:06 -0700 X-Server-Uuid: 3F66CE27-8E7A-45D4-9872-50BC1A7F95DE Received: by ntsmtp01.chla.usc.edu with Internet Mail Service ( 5.5.2653.19) id ; Wed, 4 Aug 2004 16:44:05 -0700 Message-ID: <73564B8DE398D61180500008C75D7E49033E607E@NTMAIL03> From: "Pandey, Jaya" To: "'chemistry~at~ccl.net'" Subject: Ki and Energy binding Date: Wed, 4 Aug 2004 16:44:03 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) X-WSS-ID: 6D0FAB4C1VS52048-01-01 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, Please let me know if I have binding energy of the ligand how I will be able to calculate the Ki, help is appreciated in advance, Thanks a ton, Jaya