From owner-chemistry@ccl.net Mon Nov 6 00:46:00 2006 From: "Dr. Ponnadurai Ramasami ramchemi(!)intnet.mu" To: CCL Subject: CCL: Second Workshop on Computational Chemistry and Its Applications (Part of ICCS 2007)/ Second call for paper Message-Id: <-32941-061106003418-27482-i/kYX1HdDDEHy/gHqWB0Fw(_)server.ccl.net> X-Original-From: "Dr. Ponnadurai Ramasami" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 6 Nov 2006 09:42:26 +0400 MIME-Version: 1.0 Sent to CCL by: "Dr. Ponnadurai Ramasami" [ramchemi{:}intnet.mu] Dear All This is a call for paper for the Second Workshop on Computational Chemistry and Its Applications (Part of ICCS 2007, http://www.iccs-meeting.org/iccs2007/) Please visit http://pages.intnet.mu/ramasami/iccs_2007.htm If the link does not work, remove "=20" Full paper submission: December 12, 2006 Notification of acceptance: February 3, 2007 Camera-ready papers: February 19, 2007 Regards Ramasami From owner-chemistry@ccl.net Mon Nov 6 09:13:01 2006 From: "Robert Brause brause||uni-duesseldorf.de" To: CCL Subject: CCL:G: Gaussian03 Atoms in Molecules Theory Message-Id: <-32942-061106075656-20896-Wa8VJlb3i0HUp2eTGhMz5A[]server.ccl.net> X-Original-From: "Robert Brause" Date: Mon, 6 Nov 2006 07:56:56 -0500 Sent to CCL by: "Robert Brause" [brause---uni-duesseldorf.de] Hello! I'm encountering severe problems when running CASSCF-calculations with the AIM-Keyword in G03. Problem: I'm trying to investigate the properties of a molecule and its singly hydrated water cluster. The properties of interest are the charges and bond orders of both systems for the ground as well as the first excited singlet state (pi-pi*). For the monomer the calculations work out and everything is fine. The cluster calculations for the ground state work as well. But the calculations on the cluster for the excited state result in error messages: 15 attractors - 16 bond point(s) + 2 ring point(s) - 0 cage point(s) = 1 WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED NEWTON STEP FAILED FOR SURFACE SHEET 15 Error termination via Lnk1e in /vol/chemie/libexec/g03.C02/g03/l609.exe at Thu Nov 2 15:15:28 2006. Job cpu time: 0 days 0 hours 5 minutes 17.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 10 Scr= 1 Please, if you encounter a similar problem, tell me the solution for this problem. Thanks very much! Sincerely, Robert Brause Dr. Robert Brause Institut fr Physikalische Chemie und Elektrochemie I Universittsstrae 1 Geb.: 26.43.O2 40225 Dsseldorf Fon: ++49(0)211 / 81-13812 Fax: ++49(0)211 / 81-15195 brause++uni-duesseldorf.de From owner-chemistry@ccl.net Mon Nov 6 09:56:00 2006 From: "Shobe, David David.Shobe^^^sud-chemie.com" To: CCL Subject: CCL:G: Gaussian03 Atoms in Molecules Theory Message-Id: <-32943-061106094817-5300-iO8cLnG6ux/9JuowSpJXoQ{=}server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 6 Nov 2006 15:47:44 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe . sud-chemie.com] AIM in G03 is great when it works, but it crashes frequently, and "WARNING: RMS ERROR HAS INCREASED" is a common error message. Occasionally I have been lucky by changing the basis set. But if you are interested in AIM charges, I would suggest getting a backup AIM program like AIM2000. It's slow, but it usually works when G03 doesn't. AIM2000 doesn't calculate the Cioslowski bond orders though. --David Shobe -----Original Message----- > From: owner-chemistry,,ccl.net [mailto:owner-chemistry,,ccl.net] Sent: Monday, November 06, 2006 9:18 AM To: Shobe, David Subject: CCL:G: Gaussian03 Atoms in Molecules Theory Sent to CCL by: "Robert Brause" [brause---uni-duesseldorf.de] Hello! I'm encountering severe problems when running CASSCF-calculations with the AIM-Keyword in G03. Problem: I'm trying to investigate the properties of a molecule and its singly hydrated water cluster. The properties of interest are the charges and bond orders of both systems for the ground as well as the first excited singlet state (pi-pi*). For the monomer the calculations work out and everything is fine. The cluster calculations for the ground state work as well. But the calculations on the cluster for the excited state result in error messages: 15 attractors - 16 bond point(s) + 2 ring point(s) - 0 cage point(s) = 1 WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED WARNING: RMS ERROR HAS INCREASED NEWTON STEP FAILED FOR SURFACE SHEET 15 Error termination via Lnk1e in /vol/chemie/libexec/g03.C02/g03/l609.exe at Thu Nov 2 15:15:28 2006. Job cpu time: 0 days 0 hours 5 minutes 17.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 10 Scr= 1 Please, if you encounter a similar problem, tell me the solution for this problem. Thanks very much! Sincerely, Robert Brause Dr. Robert Brause Institut fr Physikalische Chemie und Elektrochemie I Universittsstrae 1 Geb.: 26.43.O2 40225 Dsseldorf Fon: ++49(0)211 / 81-13812 Fax: ++49(0)211 / 81-15195 brause]^[uni-duesseldorf.dehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Mon Nov 6 11:44:01 2006 From: "Soren Eustis soren|-|jhu.edu" To: CCL Subject: CCL: Enforcing Symmetry in Gaussian03 Message-Id: <-32944-061106114344-4756-OQ//GkgjmdrHR0RpEOghsg]^[server.ccl.net> X-Original-From: "Soren Eustis" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 6 Nov 2006 11:43:39 -0500 MIME-Version: 1.0 Sent to CCL by: "Soren Eustis" [soren:+:jhu.edu] This seems to be a simple question, but I am having some difficulties. I want to calculate the optimized geometry of a molecule but wish to keep the point group of the molecule intact. How can I do this? Do I need to use the symm=follow keyword??? Soren Eustis From owner-chemistry@ccl.net Mon Nov 6 14:55:00 2006 From: "T-Tsuru * coral t-tsuru * coral.dti.ne.jp" To: CCL Subject: CCL: MO interaction between molecules Message-Id: <-32945-061106144408-6421-lWH5YcGkJhbc1LcamlUB4A-x-server.ccl.net> X-Original-From: "T-Tsuru ~~ coral" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="Windows-1252"; reply-type=original Date: Tue, 7 Nov 2006 04:43:57 +0900 MIME-Version: 1.0 Sent to CCL by: "T-Tsuru!^!coral" [t-tsuru!^!coral.dti.ne.jp] Hello, CCLers. I sent following question last week. ----- Original Question ----- > From: "T-Tsuru coral" Sent: Sunday, October 29, 2006 1:11 AM Subject: CCL: MO energy and number of molecules > > I have two questions of MO energy concerning the number of molecules. > > I got interested in the MO energy distribution of assembled molecules, when I developed > following SWF(a toy Flash movie!) which shows MO energies (EigenValues) of both H2O > monomer and dimmer. > [SWF] http://yu-net.info/swfup/viewswf.php/5366.swf > > ** The calculation is done by MOPAC2000 (c) Fujitsu and the method is PM3 using EF > optimization. > ** You can see the MO energies by [EV] bottom and see the numerical data by > [Data] bottom. And you can drag and move the molecules. When you press [Data] > bottom again, the numerical data will disappears. If you want to replay this SWF, > please reload the HP. > ### Advertisement and Japanese message of uploader should be ignore :-) > > Highest MO energy and lowest MO energy are nearly equal (5.33/5.03 and -36.82/-37.28). > And HOMO-LUMO energy are nearly equal too (4.05/3.64 and -12.31/-11.91). But the > number of MO energy is increased nearly double (6 ---> 11) and each MO energy seems to > be increased double ([example] monomer No.2: -17.57 ---> dimmer No.3 and No.4). > > So I have following two questions. > Q1) The dimmer's two H2O are same molecule. Why is the number of MO energies increased > nearly double? > Q2) (Concerning above) Why does monomer's each MO energy seem to be increased double? > (Why can't be dimmer's two MO energies united to one? ) > > Some books which describe solid material's energy show the increase of energy-level number > by the number of atoms. But these books don't describe the reason of this increase. > > If you know any hint of above two questions, please teach me. > When I receive the replies, I will summarize them and send to CCL. > .... I got one good reply. Thank you Dr.Coleman. Then I have new question. (Please see below) <<< from Dr.Coleman >>> The total number of MOs will be equal to the total number of basis orbitals used. You have used a basis set that in atomic orbital terms could be labeled as a 1s function on each hydrogen and a 2s and 3 2p functions on the oxygen, for a total of six functions for the water molecule. In the transition for atomic to molecular functions, the number of functions must be conserved - if you think of these as orbitals, the number of molecular orbitals mu equal the number of atomic orbitals used in the calculation. With two water molecules you will have twice as many MOs. There is no evidence of the distance between the water molecules in your dimer, but you would expect that if the distance was very large, the MOs on one water would not interact with those on the other, and you would have two sets of identical, non-interacting, MOs. As you bring the two molecules closer (and optimize the configuration of the dimer) you would find more interaction between the MOs on the individual waters, and some changes in the energy, but those changes will never be huge. Hope this helps. Cheers, Flick Coleman _______________ << New question >> I like to know the articles or web-sites which show the theoretical description of the MO interaction between molecules. If you know such documents, please let me know. I'll summarize too. Sincerely yours, ---------------------------------------------------- Telkuni Tsuru t-tsuru _ coral.dti.ne.jp Bunshi Gijyutu From owner-chemistry@ccl.net Mon Nov 6 21:46:00 2006 From: "Kaci Tizi_Ouzou kaci.tiziouzou[-]gmail.com" To: CCL Subject: CCL: Starter in computational catalysis Message-Id: <-32946-061106152033-28446-IhCkAlT4jLoABb9QFowPwg*|*server.ccl.net> X-Original-From: "Kaci Tizi_Ouzou" Content-Type: multipart/alternative; boundary="----=_Part_41969_29885562.1162841287642" Date: Mon, 6 Nov 2006 12:28:07 -0700 MIME-Version: 1.0 Sent to CCL by: "Kaci Tizi_Ouzou" [kaci.tiziouzou^^gmail.com] ------=_Part_41969_29885562.1162841287642 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Greetings all, I am trying to start some work on heteregenous catalysis involving polymerisation and I wonder whether anybody can suggest few references describing the process of computing theormo-chemical properties, and reaction dynamics (in the context of catalysis). It appears from my prelimanty readings that DFT is the way to go especially because by catalyst has metallic ions but as a starter I'd like to have the opinion of those who have done such things before. Thanks all, Kaci ------=_Part_41969_29885562.1162841287642 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Greetings all,
 
I am trying to start some work on heteregenous catalysis involving polymerisation and I wonder whether anybody can suggest few references describing the process of computing theormo-chemical properties, and reaction dynamics (in the context of catalysis).
 
It appears from my prelimanty readings that DFT is the way to go especially because by catalyst has metallic ions but as a starter I'd like to have the opinion of those who have done such things before.
 
 
 
 
Thanks all,
 
 
Kaci

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