From owner-chemistry@ccl.net Tue Oct 23 00:11:00 2007 From: "rjensen * consol.ca" To: CCL Subject: CCL: Software for distorted hybrid orbitals... Message-Id: <-35451-071022192214-18756-28LKxnDA+OEom0goIgQ42Q=-=server.ccl.net> X-Original-From: rjensen===consol.ca Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 22 Oct 2007 16:59:10 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: rjensen|*|consol.ca All I am preparing some teaching material. Numerous software packages exist that correctly produce 3D images of molecular and valence bond orbitals. I have used these extensively What I am looking for is a program that creates the elongated 3D hybrid orbitals commonly seen in texts and used in teaching. Thanks, Dr. Roy Jensen (==========)-----------------------------------------¤ Chemistry, Grant MacEwan College Room 5-172J, 10700-104 Avenue Edmonton, AB T5J 4S2 780.633.3915 From owner-chemistry@ccl.net Tue Oct 23 01:19:00 2007 From: "Arvydas Tamulis tamulis!A!mserv.itpa.lt" To: CCL Subject: CCL:G: Who calculated right spectrum of [Ru(bpy)3]2+ ? Message-Id: <-35452-071023011015-3974-Gi3azJQW7OgxmNjVxt1d9Q(a)server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Tue, 23 Oct 2007 08:09:56 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis_._mserv.itpa.lt] Dear Colleagues, We have calculated spectrum and oscillator strengths of D3 symmetry complex [Ru(bpy)3]2+ and other [Ru(bpy)2(bpyX]2+ derivatives using TDDFT B3LYP with the LanL2DZ basis set and IEFPCM or COSMO water solvent shell models in Gaussian03 or ORCA program packages. We have received for Ru(bpy)3]2+ two singlet-E lines: 456.18 nm (0.0140 oscillator strength) and 435.61 nm (0.1373 oscillator strength). Experiment of [Ru(bpy)3]2+ derivatives gives two peaks: one at about 450 nm (intensity 1.0 arbitrary units) and the other near 430 nm (intensity 0.6 arbitrary units) therefore the values of our calculated intensities are reversible in comparison with experiment. The values of our calculated intensities are also reversible in comparison with experiment for other [Ru(bpy)2(bpyX]2+ derivatives. Oscillator strength calculations done by G03 and ORCA are exactly the same reversible calculating with PBEPBE potential using 6-311G* basis set. Professor Truhlar advised me to use Minesota potentials MO6 or M05 installed in NWChem but developers of NWChem say that Minesota potentials does not yet work on NWChem for TDDFT. I have tried to to calculate spectrum of Ru(bpy)3]2+ TDDFT/B3LYP on NWChem but met convergence failure (see my attempt below). My question is: Who calculated the right spectrum of [Ru(bpy)3]2+ ? Cheers, Arvydas ******** basis spherical Ru library lanl2dz_ecp_mod C library 6-31g N library 6-31g H library 6-31g O library 6-31g end ecp spherical Ru library lanl2dz_ecp end dft iterations 200 xc b3lyp end tddft maxiter 50 nroots 10 end task tddft energy ********* TDDFT Rubpy3 m05/lanl2dz spectrum --------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) D3 symmetry detected ********** Symmetry fudging !! scf_movecs_sym_adapt: 394 vectors were symmetry contaminated d= 0,ls=0.5,diis 200 -1555.8981677952 -4.45D+00 2.08D-01 1.33D+01 55446.9 WARNING: error on integrated density = 0.17D-05 greater than required accuracy of 0.10D-05 Calculation failed to converge From owner-chemistry@ccl.net Tue Oct 23 01:53:00 2007 From: "akef afaneh akef_afnh[]yahoo.com" To: CCL Subject: CCL:G: Problem with Gaussian opt(EF,TS) Message-Id: <-35453-071023014219-27356-I+IpyBfPZJZgo7cmBTvyQA_+_server.ccl.net> X-Original-From: akef afaneh Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-22223053-1193118127=:34322" Date: Mon, 22 Oct 2007 22:42:07 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: akef afaneh [akef_afnh-#-yahoo.com] --0-22223053-1193118127=:34322 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, I think you should use # B3LYP/6-31+G* opt=(ef,ts,calcall). "Shina Kamerlin skamerli:_:usc.edu" wrote: Sent to CCL by: "Shina Kamerlin" [skamerli],[usc.edu] Hello all, I am having problems using Gaussian's opt(EF,TS), in that I get the following error message: ************************************************ ** ERROR IN INITEF. NUMBER OF VARIABLES (111) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ I have gotten variations of this before for other structures where then I got NUMBER OF VARIABLES (0) instead of 111. This is a problem I have only had with G03 (which my new research group uses), never with G98, and it occurs mainly with larger structures, in this case 40 atoms. I'm using B3LYP/6-31+G*. I did a More O'Ferrall-Jencks plot in solution, so I am fairly sure that this structure is almost at the transition state. Someone posted this previously and it was suggested that they use ZMAT rather than Cartesian coordinates. I have tried both and get the same error message. I have tried other alternatives, like for instance using just TS or trying GDIIS, but its a difficult structure and I am fairly sure the only way to get this TS is using EF. Has anyone had this problem before, and does anyone know what is going on? I have never had this problem using EF before. Thanks, Shina Lynn Kamerlinhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt__________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-22223053-1193118127=:34322 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, I think you should use # B3LYP/6-31+G* opt=(ef,ts,calcall).

"Shina Kamerlin skamerli:_:usc.edu" <owner-chemistry_+_ccl.net> wrote:

Sent to CCL by: "Shina Kamerlin" [skamerli],[usc.edu]

Hello all,

I am having problems using Gaussian's opt(EF,TS), in that I get the following error message:

************************************************
** ERROR IN INITEF. NUMBER OF VARIABLES (111) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
************************************************

I have gotten variations of this before for other structures where then I got NUMBER OF VARIABLES (0) instead of 111. This is a problem I have only had with G03 (which my new research group uses), never with G98, and it occurs mainly with larger structures, in this case 40 atoms. I'm using B3LYP/6-31+G*. I did a More O'Ferrall-Jencks plot in solution, so I am fairly sure that this structure is almost at the transition state. Someone posted this previously and it was suggested that they use ZMAT rather than Cartesian coordinates. I have tried both and get the same error message. I have tried other alternatives, like for instance using just TS or trying GDIIS, but its a difficult structure and I am fairly sure the only way to get this TS is using EF. Has anyone had this problem before, and does anyone know what is going on? I have never had this problem using EF before.

Thanks,

Shina Lynn Kamerlin


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http://mail.yahoo.com --0-22223053-1193118127=:34322-- From owner-chemistry@ccl.net Tue Oct 23 04:25:01 2007 From: "Igor Avilov avilovi,,averell.umh.ac.be" To: CCL Subject: CCL:G: Software for distorted hybrid orbitals... Message-Id: <-35454-071023042237-8701-iISZevllvk+yX9Trnayj4w[a]server.ccl.net> X-Original-From: "Igor Avilov" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 23 Oct 2007 10:22:22 +0200 MIME-Version: 1.0 Sent to CCL by: "Igor Avilov" [avilovi(a)averell.umh.ac.be] Dear Roy, There could be much more clever ways of doing it, but I could suggest = the following: 1) Calculate CH4 molecule (for sp3 hybrids) or benzene (for sp2 hybrids) = demanding Gaussian to print molecular orbitals (using some small basis = set, STO-3G?); 2) Modify the output file to get sp3 (sp2)-orbitals; 3) Visualize in any molecular viewer. 4) I didn't try it myself :^) Best regards, Igor Avilov. =20 -----Original Message----- > From: owner-chemistry/a\ccl.net [mailto:owner-chemistry/a\ccl.net]=20 Sent: lundi 22 octobre 2007 22:59 To: Igor Avilov Subject: CCL: Software for distorted hybrid orbitals... Sent to CCL by: rjensen|*|consol.ca All I am preparing some teaching material. Numerous software packages exist = that correctly produce 3D images of molecular and valence bond orbitals. = I have used these extensively What I am looking for is a program that creates the elongated 3D hybrid = orbitals commonly seen in texts and used in teaching. Thanks, Dr. Roy Jensen (=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------= =A4 Chemistry, Grant MacEwan College Room 5-172J, 10700-104 Avenue Edmonton, AB T5J 4S2 780.633.3915 -=3D This is automatically added to each message by the mailing script = =3D- To recover the email address of the author of the message, please = change the strange characters on the top line to the /a\ sign. You can = alsohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Oct 23 05:37:02 2007 From: "Maxim Kholin maxim.kholin%x%q-pharm.com" To: CCL Subject: CCL: New approach to computational toxicity and side effects prediction Message-Id: <-35455-071023045111-19939-kK+KbebOfH6BAucR4QS4EQ\a/server.ccl.net> X-Original-From: "Maxim Kholin" Date: Tue, 23 Oct 2007 04:51:07 -0400 Sent to CCL by: "Maxim Kholin" [maxim.kholin[]q-pharm.com] Dear CCL users, Let me inform you that Quantum Pharmaceuticals has recently reported a new approach to computational toxicity and side effects prediction at 4th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2007). As you know the current computer-aided prediction of toxicity is based on either knowledge-based or QSAR-based programs. The new technology is developed on an entirely different paradigm: we established a relation between toxicological properties of any molecule and its activity against selected classes of human proteins, rather than structural descriptors, thus avoiding difficulties of common approaches. The approach is used in q-Tox predictive platform and available for contract services and drug discovery collaborations. Selected q-Tox parameters and endpoints are: -human MRDD, -human MRTD, -human TD50, -various side effects (e.g. Behavioral (hallucinations, distorted perceptions, etc), Cardiac (pulse rate, etc.) and many others). -mouse, rat, dog, and rabbit LD50, etc. For scientific background of q-Tox please see our article "Biological Spectra Analysis: Linking Biological Activity Profiles to Molecular Toxicity" and further details at http://q-pharm.com/products_services/drug_toxicity_prediction If this message is not in the scope of your interest please forward this information to your colleagues you feel would benefit from learning about new computational technology. About Quantum Pharmaceuticals Quantum Pharmaceuticals develops and markets an original computational drug discovery platform. The core of the computer aided drug design technology is a reliable method to calculate protein-ligand binding affinity. Hit identification module of Quantum molecular modeling technology provides very high hit rate - from 10% to 50% depending on the complexity of the protein target. Quantum technology platform allows also to make reliable Pharmacokinetic and Toxicology predictions at the very early stage based on the molecular structure of compound only. Quantum Pharmaceuticals has partnerships with leading chemical providers, which enable o work with libraries of several millions of deliverable or synthesizable compounds. Quantum Pharmaceuticals currently have projects in hit/lead identification and optimization with companies and organization around the world, including Top Pharma and Academia. Quantum Pharmaceuticals is offering drug discovery collaborations on the basis of Quantum Pharmaceuticals inhibitors with predicted activity for the variety of therapeutic targets and proper predicted ADMET profile. The contract research services are also available. The technology platform is applicable virtually in any therapeutic area. It had been already successfully implemented in antibacterial research (FtsZ target), antiviral (HIV-1 integrase), COPD (Human Neutrophil Elastase), oncology (IGFR and other kinases) and many others. The technology is also applicable in discovery of novel bioactive chemical entities and toxicity research in many others areas, such as crop protection, environmental risk assessment, food supplements, cosmetics etc. www.q-pharm.com Kindest regards, Maxim Kholin Quantum Pharmaceuticals Tel. +7(495) 150 8332 Fax +7(495) 156 156 1 6a Kosmonavta Volkova, off. # 606 Moscow, Russia maxim.kholin%q-pharm.com www.q-pharm.com www.q-lead.com From owner-chemistry@ccl.net Tue Oct 23 05:40:02 2007 From: "Sten Nilsson Lill stenil * chem.gu.se" To: CCL Subject: CCL:G: Problem with Gaussian opt(EF,TS) Message-Id: <-35456-071023044215-15602-pUo12+yGB+SLoLlbQ9rXFA*server.ccl.net> X-Original-From: "Sten Nilsson Lill" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 23 Oct 2007 09:41:46 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: "Sten Nilsson Lill" [stenil*_*chem.gu.se] Dear Shina, I think your problem is due to the size of your molecule. The EF-algorithm has a dimensioning limit of 50 active variables, i.e. degrees of freedom. A system of 39 atoms has 3*39-6=111 degrees of freedom (as reported in your error message) which thus are too many for the current version of EF. Hope this helps, Sten Nilsson Lill > Hi, I think you should use # B3LYP/6-31+G* opt=(ef,ts,calcall). > > "Shina Kamerlin skamerli:_:usc.edu" wrote: > Sent to CCL by: "Shina Kamerlin" [skamerli],[usc.edu] > > Hello all, > > I am having problems using Gaussian's opt(EF,TS), in that I get the > following error message: > > ************************************************ > ** ERROR IN INITEF. NUMBER OF VARIABLES (111) ** > ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** > ************************************************ > > I have gotten variations of this before for other structures where then I > got NUMBER OF VARIABLES (0) instead of 111. This is a problem I have only > had with G03 (which my new research group uses), never with G98, and it > occurs mainly with larger structures, in this case 40 atoms. I'm using > B3LYP/6-31+G*. I did a More O'Ferrall-Jencks plot in solution, so I am > fairly sure that this structure is almost at the transition state. Someone > posted this previously and it was suggested that they use ZMAT rather than > Cartesian coordinates. I have tried both and get the same error message. I > have tried other alternatives, like for instance using just TS or trying > GDIIS, but its a difficult structure and I am fairly sure the only way to > get this TS is using EF. Has anyone had this problem before, and does > anyone know what is going on? I have never had this problem using EF > before. > > Thanks, > > Shina Lynn > Kamerlinhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt__________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com Ph. D. Sten Nilsson Lill Dep. of Chemistry Göteborg University Kemigården 4 S-412 96 Göteborg, Sweden Phone: +46-31-772 2901 Fax: +46-31-772 3840 E-mail: stenil-.-chem.gu.se Alternative e-mail: slill1-.-lsu.edu From owner-chemistry@ccl.net Tue Oct 23 08:39:01 2007 From: "Duy Le ttduyle a gmail.com" To: CCL Subject: CCL:G: Transition Dipole Moment between excited states with Gaussian 03 Message-Id: <-35457-071023012306-7114-uzlduPO5zokyq9rb93Gyew__server.ccl.net> X-Original-From: "Duy Le" Date: Tue, 23 Oct 2007 01:23:02 -0400 Sent to CCL by: "Duy Le" [ttduyle[#]gmail.com] Hi all, I am currently trying to calculate Transition Dipole Moment between excited states of some molecules. I read in some paper that we can do this type of calculation with CIS method which is implemented in Gaussian. Could anyone tell me how I can do this calculation? Which keyword (route card) do I need to use? Thank you in advanced. Duy. From owner-chemistry@ccl.net Tue Oct 23 09:14:00 2007 From: "venkatramaiah nutalapati nvenkat83,+,yahoo.co.in" To: CCL Subject: CCL: crystal structure of porphyrin Message-Id: <-35458-071023075701-4735-OLfRVEHICHvqUaqqvdvRCA(_)server.ccl.net> X-Original-From: "venkatramaiah nutalapati" Date: Tue, 23 Oct 2007 07:56:57 -0400 Sent to CCL by: "venkatramaiah nutalapati" [nvenkat83[]yahoo.co.in] dear all, if anybody having the crystal structures of mono, di, tri and tetra hydroxy phenyl porphyrins? kindly send the crystal strures of these compounds with point groups. thank you bye venkatramaiah From owner-chemistry@ccl.net Tue Oct 23 14:23:01 2007 From: "Mark Zottola mzottola-.-gmail.com" To: CCL Subject: CCL:G: Optimization Issue Message-Id: <-35459-071023131720-8337-IyYvZceRebjWImuKK6BqgQ+/-server.ccl.net> X-Original-From: "Mark Zottola" Content-Type: multipart/alternative; boundary="----=_Part_1732_177795.1193156232857" Date: Tue, 23 Oct 2007 12:17:12 -0400 MIME-Version: 1.0 Sent to CCL by: "Mark Zottola" [mzottola-*-gmail.com] ------=_Part_1732_177795.1193156232857 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I have a system RX where R is a positively charged organic system and X is a fluoride anion. I have tried to optimize this structure and indeed do reach an apparent energy minimum. However, when I run a frequency calculation on the purported minimum, I am told this structure is not at a minimum. In addition the low frequency rotation/vibrations listed have negative values, the greatest in magnitude being equal to the lowest REAL vibrational frequency. While I am using Gaussian, this seems to be more a molecular than a software issue. What am I missing here? To answer the obvious question, I did re-optimize by doing an initial analytic Hessian calculation. However, the minimum reported from the minimization did not correspond to a minimum when the corresponding frequency calculation was performed. Mark ------=_Part_1732_177795.1193156232857 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

I have a system RX where R is a positively charged organic system and X is a fluoride anion.  I have tried to optimize this structure and indeed do reach an apparent energy minimum.  However, when I run a frequency calculation on the purported minimum, I am told this structure is not at a minimum.  In addition the low frequency rotation/vibrations listed have negative values, the greatest in magnitude being equal to the lowest REAL vibrational frequency.  While I am using Gaussian, this seems to be more a molecular than a software issue.
 
What am I missing here?  To answer the obvious question, I did re-optimize by doing an initial analytic Hessian calculation.  However, the minimum reported from the minimization did not correspond to a minimum when the corresponding frequency calculation was performed.
 
Mark
------=_Part_1732_177795.1193156232857-- From owner-chemistry@ccl.net Tue Oct 23 16:48:01 2007 From: "Alexandre Carli Freitas acf##quimica.ufpr.br" To: CCL Subject: CCL: Thermochemistry at GAMESS Message-Id: <-35460-071023151013-2674-nI48yTErbUYtcbcbbuPJcQ!=!server.ccl.net> X-Original-From: "Alexandre Carli Freitas" Date: Tue, 23 Oct 2007 15:10:09 -0400 Sent to CCL by: "Alexandre Carli Freitas" [acf%x%quimica.ufpr.br] Hello. I'm working whit vibrational analisys at GAMESS, and I'd like to get thermochemical data at several temperatures in the same calculation. When I use the keyword TEMP= in the $FORCE group, I get these data for one temperature only. If I try to use the same keyword more than once, for more than one value, the program prints back thermochemistry only for the last one. Have somebody already successfully done this kind of calculation? Thank you From owner-chemistry@ccl.net Tue Oct 23 18:44:00 2007 From: "=?ISO-8859-1?Q?Sina_T=FCreli?= sinatureli.-*-.gmail.com" To: CCL Subject: CCL: Transition Dipole Moment between excited states with Gaussian 03 Message-Id: <-35461-071023183839-1944-CB9+/DfIXsd2Xp7TIVFGDw-*-server.ccl.net> X-Original-From: "=?ISO-8859-1?Q?Sina_T=FCreli?=" Content-Type: multipart/alternative; boundary="----=_Part_1718_10039652.1193179107960" Date: Wed, 24 Oct 2007 01:38:27 +0300 MIME-Version: 1.0 Sent to CCL by: "=?ISO-8859-1?Q?Sina_T=FCreli?=" [sinatureli[-]gmail.com] ------=_Part_1718_10039652.1193179107960 Content-Type: text/plain; charset=ISO-8859-9 Content-Transfer-Encoding: base64 Content-Disposition: inline VGhlcmUgYXJlIHR3byBwcm9ncmFtcyBJIGhhdmUgdXNlZCBleHRlbnNpdmVseSBmb3Igc3VjaCBj YWxjdWxhdGlvbnMuIE9uZSBpcwphcmd1c2xhYiAod2hpY2ggaXMgZnJlZSkgYW5kIHRoZSBvdGhl ciBpcyBnYXVzc2lhbi4gVGhlaXIgWv1uZG8vcyBtZXRob2RzCmdpdmUgcmVzdWx0cyB0aGF0IGFy 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Some of you may have known Charlie Bender. I cannot really collect my thoughts at this moment and I will just include the email that I got from Dick Pritchard. I was in contact with Charlie until a couple of months ago, when the answers to my emails stopped coming. I knew that it will happen, but it is still so hard to know that I will never see him again. I am planning to create a page on CCL Web site devoted to memories about Charlie. The long time members of CCL know that without Charlie, there would be no CCL. He supported it and encouraged me to continue against all odds of the Academia Inc. If you have some memories and memorabilia about my faithful friend please share it with me. With your permission I will include them on CCL page. Keep him in your prayers and memories. It was a very special person that is missed by many, many people. Jan Labanowski CCL Manager --------- Obituary by Richard Pritchard ------- This morning at 3:15 am, I got the phone call I was hoping would not come. My friend Charlie Bender passed away during the night in Albuquerque, New Mexico. He was 67 years old. Charlie grew up in the small logging town of Fortuna, California, up in redwood country. He went to undergraduate school at the University of the Pacific in Stockton; he also got a Masters degree there. He received his PhD in Chemistry from the University of Washington. In 1968, he was a post doc at Battelle here in Columbus, and I was a young grad student at OSU. Thus began a 40 year friendship that would intertwine both his life and mine. Charlie went on to become a Group Leader at Lawrence Livermore National Laboratory (LLNL), and I was privileged to work for him there as a military research associate. Our paths continued to cross after he became the Head of the Chemistry and Materials Science Department at LLNL.In the early 80s, he became the Director of the computer center at the University of Georgia. And in 1987, he became the first Executive Director of the Ohio Supercomputer Center. And he hired me again to work for him at OSC before his retirement in 2002. Charlie was a much published computational chemist during his productive years. I couldn't count the papers published or the grad students he helped (especially me). He was also a great cook (another form of chemistry to him). And a good tennis player back when I first met him. He is survived by his three children. It is my understanding that Charlie wanted to be cremated in a private ceremony. More than anything else, Charlie was a faithful friend. I went out to Albuquerque to see him back in July, knowing it might be the last time, because his health was declining. He was upbeat as always, and we spent an afternoon talking about old times. Despite his failing health, Charlie insisted on making reservations to fly to Columbus this week. His friend of 40 years was getting married, and he was going to be there for the wedding, no matter what. He would have arrived tomorrow. For those of us who knew him well, Charlie was all too human that way. He insisted on living life on his own terms. And we will miss him. Dr. Richard H. (Dick) Pritchard (Col, USAF - Ret) Director, Federal Programs, OSC Deputy Program Director, MOS Consortium, DoD High Performance Computing Modernization Program (HPCMP), User Productivity Enhancement and Technology Transfer (PET) Secretary/Treasurer, Coalition for Academic Scientific Computing --------------- From owner-chemistry@ccl.net Tue Oct 23 22:39:01 2007 From: "Jinyao Wang wangjy-.-ciac.jl.cn" To: CCL Subject: CCL:G: Rsolv Message-Id: <-35463-071023223630-6930-KPPi6HPLg9IjMnTD0WXSQQ ~ server.ccl.net> X-Original-From: "Jinyao Wang" Date: Tue, 23 Oct 2007 22:36:26 -0400 Sent to CCL by: "Jinyao Wang" [wangjy%ciac.jl.cn] Hi,everyone. I have some difficulty on my job. I want to optimize a geometry in supercritical CO2 solvent with PCM model. But it isn't defined in G03w. I have known some keywords to define a new solvent such as DENSITY, RSOLVENT,EPS and so on. My question is how to attain the RSOLVENT and if the RSOLVENT is Van Der Walls radii of solvent. Your any suggestion will be appreciated From owner-chemistry@ccl.net Tue Oct 23 23:35:01 2007 From: "Alejandro Pisanty apisan]~[servidor.unam.mx" To: CCL Subject: CCL: Charles Frederick Bender, 1940-2007 Message-Id: <-35464-071023221934-6206-yKiin7jDsxV+2vDY7VhgTw/./server.ccl.net> X-Original-From: Alejandro Pisanty Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Wed, 24 Oct 2007 01:21:56 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Alejandro Pisanty [apisan_._servidor.unam.mx] Jan, what grief... Charlie's beneficial influence went far beyond borders and generations. Many of us were inspired by him and found strength in his example, in the late 1980's and early 1990's, to build capabilities for computing for chemistry (and other fields) which have been long-lasting. We in UNAM, in Mexico, for one, are deeply indebted to him, directly and through you, and will join your online memorial. Alejandro Pisanty . . . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty Director General de Servicios de Computo Academico UNAM, Universidad Nacional Autonoma de Mexico Av. Universidad 3000, 04510 Mexico DF Mexico Tel. (+52-55) 5622-8541, 5622-8542 Fax 5622-8540 http://www.dgsca.unam.mx * ---->> Unete a ISOC Mexico, www.isoc.org Participa en ICANN, www.icann.org . . . . . . . . . . . . . . . . . . . . . . . . . . On Tue, 23 Oct 2007, Jan Labanowski janl###speakeasy.net wrote: > Date: Tue, 23 Oct 2007 23:34:31 +0000 > From: Jan Labanowski janl###speakeasy.net > Reply-To: CCL Subscribers > To: "Pisanty, Alejandro " > Subject: CCL: Charles Frederick Bender, 1940-2007 > > > Sent to CCL by: "Jan Labanowski" [janl/a\speakeasy.net] > Dear CCL, > > Some of you may have known Charlie Bender. I cannot really collect my > thoughts at this moment and I will just include the email that I got >> from Dick Pritchard. I was in contact with Charlie until a couple of > months ago, when the answers to my emails stopped coming. I knew that > it will happen, but it is still so hard to know that I will never see him > again. I am planning to create a page on CCL Web site devoted to memories > about Charlie. The long time members of CCL know that without Charlie, > there would be no CCL. He supported it and encouraged me to continue > against all odds of the Academia Inc. If you have some memories and > memorabilia about my faithful friend please share it with me. > With your permission I will include them on CCL page. Keep him in your > payers and memories. It was a very special person that is missed > by many, many people. > > Jan Labanowski > CCL Manager > > --------- Obituary by Richard Pritchard ------- > > This morning at 3:15 am, I got the phone call I was hoping would not come. > My friend Charlie Bender passed away during the night in Albuquerque, New > Mexico. He was 67 years old. Charlie grew up in the small logging town of > Fortuna, California, up in redwood country. He went to undergraduate > school at the University of the Pacific in Stockton; he also got a Masters > degree there. He received his PhD in Chemistry from the University of > Washington. In 1968, he was a post doc at Battelle here in Columbus, and I > was a young grad student at OSU. Thus began a 40 year friendship that > would intertwine both his life and mine. Charlie went on to become a Group > Leader at Lawrence Livermore National Laboratory (LLNL), and I was > privileged to work for him there as a military research associate. Our > paths continued to cross after he became the Head of the Chemistry and > Materials Science Department at LLNL.In the early 80s, he became the > Director of the computer center at the University of Georgia. And in 1987, > he became the first Executive Director of the Ohio Supercomputer Center. > And he hired me again to work for him at OSC before his retirement in 2002. > > Charlie was a much published computational chemist during his productive > years. I couldn't count the papers published or the grad students he > helped (especially me). He was also a great cook (another form of > chemistry to him). And a good tennis player back when I first met him. He > is survived by his three children. It is my understanding that Charlie > wanted to be cremated in a private ceremony. > > More than anything else, Charlie was a faithful friend. I went out to > Albuquerque to see him back in July, knowing it might be the last time, > because his health was declining. He was upbeat as always, and we spent an > afternoon talking about old times. Despite his failing health, Charlie > insisted on making reservations to fly to Columbus this week. His friend > of 40 years was getting married, and he was going to be there for the > wedding, no matter what. He would have arrived tomorrow. For those of us > who knew him well, Charlie was all too human that way. He insisted on > living life on his own terms. And we will miss him. > > Dr. Richard H. (Dick) Pritchard (Col, USAF - Ret) > Director, Federal Programs, OSC > Deputy Program Director, MOS Consortium, DoD High Performance > Computing Modernization Program (HPCMP), User Productivity > Enhancement and Technology Transfer (PET) > Secretary/Treasurer, Coalition for Academic Scientific Computing > > ---------------> > >