From owner-chemistry@ccl.net Tue Jul 4 01:53:01 2006 From: "Venkataramanan ns nsvenkataramanan..gmail.com" To: CCL Subject: CCL: Gaussian CalcFC calculations Message-Id: <-32072-060704015123-30738-HEWPvwipItrhIggIOZBNww[A]server.ccl.net> X-Original-From: "Venkataramanan ns" Date: Tue, 4 Jul 2006 01:51:13 -0400 Sent to CCL by: "Venkataramanan ns" [nsvenkataramanan(~)gmail.com] while performing CalcFC calculations I am getting an error termination 9999. Can some one suggest methods to rectify it. From owner-chemistry@ccl.net Tue Jul 4 04:07:01 2006 From: "wbx wangbx[A]dicp.ac.cn" To: CCL Subject: CCL:G: orbitals in G03 Message-Id: <-32073-060704023644-8277-HaamKafta64er9bmmaUKig . server.ccl.net> X-Original-From: "wbx" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="gb2312" Date: Tue, 4 Jul 2006 13:56:28 +0800 Mime-Version: 1.0 Sent to CCL by: "wbx" [wangbx(!)dicp.ac.cn] hi, cclers: i read a paper. it said that HF orbitals is used to generate the DFT orbitals in the B3LYP procedure. computation is with Gaussian 98. who can tell me how they do it? how to generate the DFT orbitals by using HF orbitals? i want to know the process. thank you! yours sincerely ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡wbx ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡wangbx ~ dicp.ac.cn ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2006-07-04 From owner-chemistry@ccl.net Tue Jul 4 05:18:00 2006 From: "Jerome Pansanel j.pansanel-$-pansanel.net" To: CCL Subject: CCL: which program was used to generate the images? Message-Id: <-32074-060704045947-11991-V3d4n1TmY2r55b/z+h+w1g++server.ccl.net> X-Original-From: Jerome Pansanel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 4 Jul 2006 10:06:53 +0200 MIME-Version: 1.0 Sent to CCL by: Jerome Pansanel [j.pansanel[a]pansanel.net] Le Lundi 03 Juillet 2006 17:43, Michael Schmuker michael.schmuker*chemie.uni-frankfurt.de a écrit : > Sent to CCL by: Michael Schmuker [michael.schmuker- > -chemie.uni-frankfurt.de] Hi david, > > > Does anyone on this list recognize the program that > > was used to generate the images in this work? > > Looks very much like PyMol to me (http://pymol.sourceforge.net/). I agree, It's the PyMOL software. In such report, it would be fine to have a small section about the software (version,platform) used for the different kinds of computation. > BTW, the link unfortunately got line-wrapped. Maybe this one works: > > http://home.student.uu.se/peha7971/xjobb/report-Peter%20Hanspers.pdf The link works fine. > HTH, > > Michael > Regards, Jerome Pansanel -------------------------------------------- Mail sent through IMP: http://horde.org/imp/ From owner-chemistry@ccl.net Tue Jul 4 05:52:00 2006 From: "Van Dam, HJJ \(Huub\) h.j.j.vandam%dl.ac.uk" To: CCL Subject: CCL:G: orbitals in G03 Message-Id: <-32075-060704054416-25647-4FLbPSpVsD1BMYpLsWbdUQ : server.ccl.net> X-Original-From: "Van Dam, HJJ \(Huub\)" Content-Class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 4 Jul 2006 10:43:51 +0100 MIME-Version: 1.0 Sent to CCL by: "Van Dam, HJJ \(Huub\)" [h.j.j.vandam++dl.ac.uk] Hi, You simply do a Hartree-Fock calculation save the Hartree-Fock orbitals, then start the DFT calculation reading the Hartree-Fock orbitals in as the initial guess for the DFT orbitals and iterate until converged... Pretty obvious really... Huub ========================================================== Huub van Dam (h.j.j.vandam!=!dl.ac.uk, +44-1925-603933) ========================================================== -----Original Message----- > From: owner-chemistry!=!ccl.net [mailto:owner-chemistry!=!ccl.net] Sent: 04 July 2006 10:11 To: Vandam, Huub Subject: CCL:G: orbitals in G03 Sent to CCL by: "wbx" [wangbx(!)dicp.ac.cn] hi, cclers: i read a paper. it said that HF orbitals is used to generate the DFT orbitals in the B3LYP procedure. computation is with Gaussian 98. who can tell me how they do it? how to generate the DFT orbitals by using HF orbitals? i want to know the process. thank you! yours sincerely ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡wbx ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡wangbx,+,dicp.ac.cn ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2006-07-04http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jul 4 06:27:00 2006 From: "Orlin Blajiev blajiev-x-vub.ac.be" To: CCL Subject: CCL: Gamess basis Message-Id: <-32076-060704051045-15804-RC7buUgoWb+fmXydE5uJ6A!A!server.ccl.net> X-Original-From: Orlin Blajiev Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 04 Jul 2006 11:10:48 +0200 MIME-Version: 1.0 Sent to CCL by: Orlin Blajiev [blajiev[a]vub.ac.be] Hi, Could somebody please let me know if and how polarization and diffuse functions can be given in this basis definition. H 1.0 -1.1693216869 -2.0405998128 0.6057239664 N311 6 H 1.0 -3.6828864840 -2.1416750862 0.4724475851 N311 6 CL 17.0 -5.6643247417 -0.0973152938 -0.1127848942 N31 6 Best regards, Orlin -- Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium http://www.vub.ac.be/META/ tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200 From owner-chemistry@ccl.net Tue Jul 4 12:27:00 2006 From: "Eric Scerri scerri a chem.ucla.edu" To: CCL Subject: CCL: review of Boston Studies volume on Philosophy of Chemistry Message-Id: <-32077-060704102341-29508-nBkAMdlhYIDR4+1e5eSIDQ[#]server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-11--234996026 Date: Tue, 4 Jul 2006 06:06:19 -0700 Mime-Version: 1.0 (Apple Message framework v728) Sent to CCL by: Eric Scerri [scerri a chem.ucla.edu] --Apple-Mail-11--234996026 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252; delsp=yes; format=flowed A review of the following volume has just been published in the =20 August issue of Journal of Chemical Education, Philosophy of Chemistry: Synthesis of a New Discipline (Boston =20 Studies in the Philosophy of Science, Volume 242) For those with on-line access, http://jchemed.chem.wisc.edu/Journal/Issues/2006/Aug/abs1140.html regards, eric scerri ------------------------------------------------------------------------=20= ------------------------------------------------------------------------=20= ------------- The Periodic Table: Its Story and Its Significance, by Eric Scerri This book is being published by Oxford University Press on Sept 15th, =20= 2006. price: $ 35.00 (hardcover, 400 pages), 74 illustrations. for a full description see the OUP webpage, http://www.us.oup.com/us/catalog/general/subject/Chemistry/?=20 view=3Dusa&ci=3D9780195305739 Reviews: =93Written to a high standard of scholarship, "The Periodic Table" is =20= the only book of its kind currently on the market, giving both an =20 historical and philosophical perspective to the development of this =20 key to the elements. The philosophical discussion Scerri weaves =20 through its pages is rarely found in chemistry books, giving it a =20 special quality that will appeal to the scientific community at =20 large. In years to come it will be seen as essential reading for all =20 who aspire to lecture and write on the subject.=94 - John Emsley, author of "The Elements" and "Nature's Building =20 Blocks" =93As the author of "The Periodic System of Chemical Elements: A =20 History of the First Hundred Years" (1969), I consider Scerri's "The =20 Periodic Table: Its Story and Its Significance" a worthy successor. I =20= declare his new book a must, not only for all historians of chemistry =20= and the other natural sciences, but also for the scientists and =20 pupils thereof." -- Jan W. van Spronsen, author of "The Periodic System of Chemical =20 Elements: A History of the First Hundred Years" =93Few concepts are more important in chemistry than the periodic =20 table, and Eric Scerri's book offers a wonderfully thorough, lucid, =20 and provocative introduction for both chemists and the scientifically =20= literate to this major cultural contribution. Anyone interested in =20 the foundations of chemistry will take delight, inspiration, and =20 information from this highly approachable book.=94 Peter Atkins, author of "The Periodic Kingdom", "Molecules" etc. =93The periodic table of elements is the family tree of stuff, and Eric =20= Scerri's book tells the story of its evolution--through all the false =20= starts and inspired insights, mutations and selections, driven by =20 philosophy as much as calculation. Like any family story, it's a =20 messy tangle of relationships--between elementary particles and =20 between people. The ultimate question is philosophical: Does it all =20 boil down to different configurations of hydrogen? Or is chemistry--=20 and therefore nature--ultimately irreducible?=94 K.C. Cole, Author of "The Universe and the Teacup: The Mathematics of =20= Truth and Beauty" and "Mind Over Matter: Conversations with the Cosmos". Advance orders can be placed with Amazon.com at, http://www.amazon.com/gp/product/0195305736/sr=3D1-2/qid=3D1145629377/=20= ref=3Dsr_1_2/102-5744129-2544142?%5Fencoding=3DUTF8&s=3Dbooks ------------------------------------------------------------------------=20= ---------------------------------------------------------------------- Dr. Eric Scerri Department of Chemistry & Biochemistry, Charles Young Drive, Los Angeles, CA 90095. 310 206 7443 fax: 310 206 2061 UCLA faculty web page: http://www.chem.ucla.edu/dept/Faculty/scerri/ Editor of Foundations of Chemistry, http://www.springer.com/sgw/cda/frontpage/0,11855,4-40399-70-35545882-=20= detailsPage%253Djournal%257CmostViewedArticles%257CmostViewedArticles,=20= 00.html International Society for the Philosophy of Chemistry, http://ispc.sas.upenn.edu/ --Apple-Mail-11--234996026 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=WINDOWS-1252

A review of the following = volume has just been published in the August issue of Journal of = Chemical Education,

Philosophy of Chemistry: Synthesis of a = New Discipline (Boston Studies in the Philosophy of Science, Volume = 242)=A0

For those with = on-line access,


http://jchemed.chem.wisc.edu/Journal/Issues/2006/Aug/abs1140.html

regards,
eric = scerri

The Periodic Table: Its = Story and Its Significance, by Eric Scerri

This book is = being published by Oxford University Press on Sept 15th, = 2006.

price: $ 35.00=A0 = =A0(hardcover,=A0 = 400 pages), 74 illustrations.
for a full description see = the OUP webpage,

Reviews:
=93Written to a high standard of scholarship, "The Periodic = Table" is the only book of its kind currently on the market, giving both = an historical and philosophical perspective to the development of this = key to the elements. The philosophical discussion Scerri weaves through = its pages is rarely found in chemistry books, giving it a special = quality that will appeal to the scientific community at large. In years = to come it will be seen as essential reading for all who aspire to = lecture and write on the subject.=94

-=A0=A0=A0=A0=A0=A0 John Emsley, author of "The Elements" and "Nature's = Building Blocks"

=93As the author of "The Periodic System of Chemical Elements: = A History of the First Hundred Years" (1969), I consider Scerri's "The = Periodic Table: Its Story and Its Significance" a worthy successor. I = declare his new book a must, not only for all historians of chemistry = and the other natural sciences, but also for the scientists and pupils = thereof."

--=A0Jan W. = van Spronsen, author of "The Periodic System of Chemical Elements: A = History of the First Hundred Years"

=A0

=93Few concepts are more important in chemistry than the = periodic table, and Eric Scerri's book offers a wonderfully thorough, = lucid, and provocative introduction for both chemists and the = scientifically literate to this major cultural contribution. Anyone = interested in the foundations of chemistry will take delight, = inspiration, and information from this highly approachable = book.=94

=A0=A0 =A0=A0 =A0Peter Atkins, author of = "The Periodic Kingdom", "Molecules" etc.

=93The periodic table of elements is the family = tree of stuff, and Eric Scerri's book tells the story of its = evolution--through all the false starts and inspired insights, mutations = and selections, driven by philosophy as much as calculation. Like any = family story, it's a messy tangle of relationships--between elementary = particles and between people. The ultimate question is philosophical: = Does it all boil down to different configurations of hydrogen? Or is = chemistry--and therefore nature--ultimately = irreducible?=94

K.C. Cole, = Author of "The Universe and the Teacup: The Mathematics of Truth and = Beauty" and "Mind Over Matter: Conversations with the = Cosmos".

=A0

Advance orders can be placed with Amazon.com=A0 = at,


--------------------------------------------------------= --------------------------------------------------------------------------= ------------

Dr. Eric Scerri
Department of Chemistry & = Biochemistry,
Charles Young = Drive,
Los = Angeles,
CA = 90095.

310 206 7443
fax: 310 206 2061

UCLA faculty web page:=A0=A0=A0http://www.chem.ucla.edu/dept/Faculty/scerri/

Editor of Foundations of Chemistry,

International Society for the Philosophy of = Chemistry,

<= /SPAN>


= --Apple-Mail-11--234996026-- From owner-chemistry@ccl.net Tue Jul 4 13:47:06 2006 From: "kefalidi!A!chem.auth.gr" To: CCL Subject: CCL: Gaussian CalcFC calculations Message-Id: <-32078-060704033448-19760-1oayn+DcuXTPNn4vRaCnRg++server.ccl.net> X-Original-From: kefalidi,chem.auth.gr Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-7; format="flowed" Date: Tue, 04 Jul 2006 10:34:31 +0300 MIME-Version: 1.0 Sent to CCL by: kefalidi^^^chem.auth.gr Dear Venkataramanan, To solve this error you should increase the maxcycles of the iterations and you can do this by adding at the opt keyword the following argument opt(maxcycles=100,calcfc). I hope that this will help. Christos Quoting "Venkataramanan ns nsvenkataramanan..gmail.com" : > Sent to CCL by: "Venkataramanan ns" [nsvenkataramanan(~)gmail.com] > while performing CalcFC calculations I am getting an error > termination 9999. Can some one suggest methods to rectify it.> > > Christos E. Kefalidis PhD Student Laboratory of Applied Quantum Chemistry Department of Chemistry Aristotle University of Thessaloniki