From owner-chemistry@ccl.net Tue Jun 10 01:52:01 2008 From: "Bulumoni Kalita bulumoni]~[tezu.ernet.in" To: CCL Subject: CCL:G: Freezing MM atoms in ONIOM Message-Id: <-37129-080610014841-21651-OEvQ4LBIfQEyMQCxyQ2k8A__server.ccl.net> X-Original-From: "Bulumoni Kalita" Date: Tue, 10 Jun 2008 01:48:35 -0400 Sent to CCL by: "Bulumoni Kalita" [bulumoni(0)tezu.ernet.in] Dear all, I was using ONIOM 2 layer method in Gaussian 03 to optimize a TS-1 zeolite structure with B3LYP functional and 6-31G(d,p) basis for H O Si and LANL2DZ for Ti in the high level, while UFF in the low level. I have fixed all the atoms in the low level including the terminating H atom of the Si-O bonds. Only the 5T cluster in the active region is optimized. But the calculation got completed giving the following message When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Error termination request processed by link 9999. Error termination via Lnk1e in /home/akp/g03/l9999.exe at Sun Jun 8 02:48:13 2 008. Job cpu time: 2 days 11 hours 8 minutes 39.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 18 Scr=1 Can anyone please help in solving the problem. Thanks in advance. Bulumoni Kalita Research Scholar Department of Chemical Sciences Tezpur University Assam, India From owner-chemistry@ccl.net Tue Jun 10 05:24:00 2008 From: "Matthias Gottschalk gottschalk]-[gfz-potsdam.de" To: CCL Subject: CCL: Frozen core for 3. period main elements Message-Id: <-37130-080610051216-7959-kJWn53U4EtQKeaOM5hrX0A%server.ccl.net> X-Original-From: Matthias Gottschalk Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Tue, 10 Jun 2008 08:11:58 +0200 Mime-Version: 1.0 (Apple Message framework v924) Sent to CCL by: Matthias Gottschalk [gottschalk]~[gfz-potsdam.de] Hi all I am doing CCSD(T) calculations for 3. period main elements using aug- cc-pVXZ type basis sets. What is the appropriate number of frozen orbitals when using these basis sets? 9 or 14 that is the question? -- Prof. Dr. Matthias Gottschalk GeoForschungsZentrum Sektion 4.1 Telegrafenberg 14473 Potsdam Germany tel/fax +49 (0) 331 288-1418/1402 From owner-chemistry@ccl.net Tue Jun 10 06:36:00 2008 From: "Kirk Peterson kipeters]^[wsu.edu" To: CCL Subject: CCL: Frozen core for 3. period main elements Message-Id: <-37131-080610063435-20122-pn+ZGqAgxEFDqIVJSDK/rA^server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Tue, 10 Jun 2008 12:34:14 +0200 Mime-Version: 1.0 (Apple Message framework v924) Sent to CCL by: Kirk Peterson [kipeters^^^wsu.edu] Hi Matthias, definitely 14, i.e., 3d in the core. Just be careful for the early members of this row (Ga, Ge). regards, -Kirk On Jun 10, 2008, at 8:11 AM, Matthias Gottschalk gottschalk]-[gfz- potsdam.de wrote: > > Sent to CCL by: Matthias Gottschalk [gottschalk]~[gfz-potsdam.de] > Hi all > > I am doing CCSD(T) calculations for 3. period main elements using > aug-cc-pVXZ type basis sets. > What is the appropriate number of frozen orbitals when using these > basis sets? > > 9 or 14 that is the question? > > > -- > > Prof. Dr. Matthias Gottschalk > GeoForschungsZentrum > Sektion 4.1 > Telegrafenberg > 14473 Potsdam > Germany > > tel/fax +49 (0) 331 288-1418/1402 > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > changehttp://www.ccl.net/chemistry/ > sub_unsub.shtml> > Job: http://www.ccl.net/jobs> > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > From owner-chemistry@ccl.net Tue Jun 10 10:04:01 2008 From: "Rachelle Joyce Bienstock biensto1]-[niehs.nih.gov" To: CCL Subject: CCL: recommendation for workstation purchase Message-Id: <-37132-080610093720-30283-F5J5nz2XhaVy5a71LFwYFQ\a/server.ccl.net> X-Original-From: "Rachelle Joyce Bienstock" Date: Tue, 10 Jun 2008 09:37:14 -0400 Sent to CCL by: "Rachelle Joyce Bienstock" [biensto1(0)niehs.nih.gov] Hi: I am looking to purchase a dual processor workstation to do some homology modeling and run small MD simulations (AMBER,CHARMM, NAMD) and commercial Schrodinger and Accelrys software packages, and to use to set up jobs to be exported to a big cluster, as well as view results for visualization... with a high-end good graphics card, running Linux Centos 5 and I was looking for recommendations on which processors,which vendors and which machines... Thanks, Rachelle From owner-chemistry@ccl.net Tue Jun 10 12:25:01 2008 From: "Nilson Tavares Filho nilsontfilho.:.gmail.com" To: CCL Subject: CCL:G: G03 scan orbital energy Message-Id: <-37133-080610120323-10606-8jz0uwivPcI6bYvMDI+YOw!^!server.ccl.net> X-Original-From: Nilson Tavares Filho Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 10 Jun 2008 12:07:35 -0300 MIME-Version: 1.0 Sent to CCL by: Nilson Tavares Filho [nilsontfilho+/-gmail.com] Hi everybody. I need Gaussian03 to print orbital energies in every step of a scan calculation (rigid pes), but i don't know how to do it. Can anybody help me? Thanks in advance. Nilson. From owner-chemistry@ccl.net Tue Jun 10 20:49:00 2008 From: "Kalju Kahn kalju()chem.ucsb.edu" To: CCL Subject: CCL: recommendation for workstation purchase Message-Id: <-37134-080610185125-7109-NxE9/1CiiHfAmF1QnVwwhA^-^server.ccl.net> X-Original-From: "Kalju Kahn" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 10 Jun 2008 15:13:34 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Kalju Kahn" [kalju[a]chem.ucsb.edu] Rachelle, Are you thinking of self-assembly or a prebuilt machine? I have been happy with self-built machines around Gigabyte or Abit motherboards based on Intel P35 or X38 chipsets stuffed with 6-8 GB of DDR2 memory. Processors like E8400 or Q9300 are affordable and sufficient for what you describe. If you are thinking of stereo, Quadro FX1400 (128 MB RAM) performs OK for small proteins ... it is old technology but newer stereo-enabled cards (Quadro 3500 Quadro 3700) are rather expensive. FX1400 runs nicely on CentOS, and supports dual monitors (consider CRT for full-screen visualization + LCD for concurrent text work) Best luck, Kalju > > Sent to CCL by: "Rachelle Joyce Bienstock" [biensto1(0)niehs.nih.gov] > > Hi: > > I am looking to purchase a dual processor workstation to do > some homology modeling and run small MD simulations (AMBER,CHARMM, NAMD) > and > commercial Schrodinger and Accelrys software packages, and to use > to set up jobs to be exported to a big cluster, as well as view results > for visualization... with a > high-end good graphics card, running Linux Centos 5 and I was looking > for recommendations on which processors,which vendors and which > machines... > > Thanks, Rachelle> > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Kalju Kahn Department of Chemistry and Biochemistry UC Santa Barbara, CA 93106