From owner-chemistry@ccl.net Sat Oct 3 04:25:00 2009 From: "Jens Spanget-Larsen spanget###ruc.dk" To: CCL Subject: CCL: Who is the best philosopher(s) of science now? Message-Id: <-40402-091003042130-17683-g2n1pCPgswUh7ySaHI1xQg%x%server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sat, 03 Oct 2009 10:21:12 +0200 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget#ruc.dk] Dear Andr=E1s, here is the original quotation by Auguste Comte ('Cours de philosophie =20 positive', Schleicher, Paris, 1830): "Toute tentative de faire rentrer les questions chimiques dans le =20 domaine des doctrines math=E9mathique doit =EAtre r=E9put=E9e jusqu'ici, et = =20 sans doute =E0 jamais, profond=E9ment irrationelle, comme =E9tant =20 antipathique =E0 la nature des ph=E9nom=E8nes... si, par une aberration =20 heureusement presque impossible, l'emploi de l'analyse math=E9mathique =20 acqu=E9rait jamais, en chimie, une semblable pr=E9pond=E9rance, il =20 d=E9terminerait in=E9vitablement, et sanas aucune compensation, dans =20 l'=E9conomie enti=E8re de cette science, une immense et rapide =20 r=E9trogradation, en substituant l'empire des conceptions vaques =E0 celui = =20 des notions positives, et un facile verbiage alg=E9brique =E0 une =20 laborieuse exploration des faits" Werner Kutzelnigg has published an illuminating perspective on this =20 and other prophetic statements (Theor. Chem. Acc. 103, 182-186 (2000); =20 the above quotation is taken from this publication. Yours, Jens >--< -------------------------------------------------- JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget#,#ruc.dk DK-4000 Roskilde, Denmark http://ruc.dk/~spanget -------------------------------------------------- Citat af "andras.borosy**givaudan.com" : > Dear Colleagues, > > My favourite is (even if he is already dead): August Comte > > > "Every attempt to employ mathematical methods in > the study of chemical questions must be considered > profoundly irrational and contrary to the spirit > of chemistry.... if mathematical analysis should > ever hold a prominent place in chemistry -- an > aberration which is happily almost impossible -- > it would occasion a rapid and widespread > degeneration of that science." > > http://home.att.net/~quotations/science.html > > > I would happy, if someone might send me it in French! > > Best wishes, > > Andr=E1s Borosy From owner-chemistry@ccl.net Sat Oct 3 08:44:00 2009 From: "eric scerri scerri-*-chem.ucla.edu" To: CCL Subject: CCL: Yahoo Discussion group on the Periodic Table Message-Id: <-40403-091003051127-10439-iMsFkmoTzocQYFvDluq9eA-*-server.ccl.net> X-Original-From: "eric scerri" Content-Type: multipart/mixed;boundary="----=_20091003004654_97937" Date: Sat, 3 Oct 2009 00:46:54 -0700 MIME-Version: 1.0 Sent to CCL by: "eric scerri" [scerri-*-chem.ucla.edu] ------=_20091003004654_97937 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit For those interested in discussion on the periodic table, especially its mathematical aspects I would recommend the following Yahoo group. The quality seems pretty good as far as I can see and there are some curiously interesting items posted here by some physicists and mathematicians. http://tech.groups.yahoo.com/group/tetrahedronT3/ all the best, eric scerri Eric Scerri, The Periodic Table, Its Story and Its Significance, Oxford University Press, 2007 http://www.oup.com/us/catalog/general/subject/Chemistry/?view=usa&ci=9780195305739 ------=_20091003004654_97937 Content-Type: text/html; name="untitled-[2]" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="untitled-[2]" PGh0bWw+PGJvZHkgc3R5bGU9IndvcmQtd3JhcDogYnJlYWstd29yZDsgLXdlYmtpdC1uYnNwLW1v ZGU6IHNwYWNlOyAtd2Via2l0LWxpbmUtYnJlYWs6IGFmdGVyLXdoaXRlLXNwYWNlOyAiPjxkaXY+ PGJyPjwvZGl2PjxkaXY+PGJyPjwvZGl2PjxkaXY+Rm9yIHRob3NlIGludGVyZXN0ZWQgaW4gZGlz Y3Vzc2lvbiBvbiB0aGUgcGVyaW9kaWMgdGFibGUsIGVzcGVjaWFsbHkgaXRzIG1hdGhlbWF0aWNh bCBhc3BlY3RzIEkgd291bGQgcmVjb21tZW5kIHRoZSBmb2xsb3dpbmcgWWFob28gZ3JvdXAuICZu YnNwO1RoZSBxdWFsaXR5IHNlZW1zIHByZXR0eSBnb29kIGFzIGZhciBhcyBJIGNhbiBzZWUgYW5k IHRoZXJlIGFyZSBzb21lIHZlcnkgaW50ZXJlc3RpbmcgaXRlbXMgcG9zdGVkIGhlcmUgYnkgc29t ZSBwaHlzaWNpc3RzIGFuZCBtYXRoZW1hdGljaWFucy48L2Rpdj48ZGl2Pjxicj48L2Rpdj48ZGl2 Pjxicj48L2Rpdj48ZGl2PjxhIGhyZWY9Imh0dHA6Ly90ZWNoLmdyb3Vwcy55YWhvby5jb20vZ3Jv dXAvdGV0cmFoZWRyb25UMy8iPmh0dHA6Ly90ZWNoLmdyb3Vwcy55YWhvby5jb20vZ3JvdXAvdGV0 cmFoZWRyb25UMy88L2E+PC9kaXY+PGRpdj48YnI+PC9kaXY+PGRpdj48YnI+PC9kaXY+PGRpdj5h bGwgdGhlIGJlc3QsPC9kaXY+PGRpdj5lcmljIHNjZXJyaTwvZGl2PjxkaXY+PGJyPjwvZGl2Pjxk aXY+PGJyPjwvZGl2Pjxicj48ZGl2IGFwcGxlLWNvbnRlbnQtZWRpdGVkPSJ0cnVlIj4gPGRpdiBz dHlsZT0id29yZC13cmFwOiBicmVhay13b3JkOyAtd2Via2l0LW5ic3AtbW9kZTogc3BhY2U7IC13 ZWJraXQtbGluZS1icmVhazogYWZ0ZXItd2hpdGUtc3BhY2U7ICI+PGRpdj48c3BhbiBjbGFzcz0i QXBwbGUtc3R5bGUtc3BhbiIgc3R5bGU9ImNvbG9yOiByZ2IoMjQ4LCAzMywgNDQpOyBmb250LXNp emU6IDEycHg7IGZvbnQtc3R5bGU6IGl0YWxpYzsgZm9udC13ZWlnaHQ6IGJvbGQ7ICI+RXJpYyBT Y2VycmksIFRoZSBQZXJpb2RpYyBUYWJsZSwgSXRzIFN0b3J5IGFuZCBJdHMgU2lnbmlmaWNhbmNl LCBPeGZvcmQgVW5pdmVyc2l0eSBQcmVzcywgMjAwNzwvc3Bhbj48L2Rpdj48ZGl2PjxzcGFuIGNs YXNzPSJBcHBsZS1zdHlsZS1zcGFuIiBzdHlsZT0iY29sb3I6IHJnYigyNDgsIDMzLCA0NCk7IGZv bnQtc2l6ZTogMTJweDsgZm9udC1zdHlsZTogaXRhbGljOyBmb250LXdlaWdodDogYm9sZDsgIj48 c3BhbiBjbGFzcz0iQXBwbGUtc3R5bGUtc3BhbiIgc3R5bGU9ImNvbG9yOiByZ2IoMCwgMCwgMCk7 IGZvbnQtc3R5bGU6IG5vcm1hbDsgZm9udC13ZWlnaHQ6IG5vcm1hbDsgIj48YSBocmVmPSJodHRw Oi8vd3d3Lm91cC5jb20vdXMvY2F0YWxvZy9nZW5lcmFsL3N1YmplY3QvQ2hlbWlzdHJ5Lz92aWV3 PXVzYSZhbXA7Y2k9OTc4MDE5NTMwNTczOSI+aHR0cDovL3d3dy5vdXAuY29tL3VzL2NhdGFsb2cv Z2VuZXJhbC9zdWJqZWN0L0NoZW1pc3RyeS8/dmlldz11c2EmYW1wO2NpPTk3ODAxOTUzMDU3Mzk8 L2E+PC9zcGFuPjwvc3Bhbj48L2Rpdj48ZGl2PjxoNCBjbGFzcz0ibmV3c3N1bW1hcnkiPjxzcGFu IGNsYXNzPSJBcHBsZS1zdHlsZS1zcGFuIiBzdHlsZT0iZm9udC13ZWlnaHQ6IG5vcm1hbDsgIj48 ZGl2PjxkaXY+PGRpdj48YnI+PC9kaXY+PC9kaXY+PC9kaXY+PC9zcGFuPjwvaDQ+PC9kaXY+PGRp dj48YnI+PC9kaXY+PC9kaXY+PGJyIGNsYXNzPSJBcHBsZS1pbnRlcmNoYW5nZS1uZXdsaW5lIj4g PC9kaXY+PGJyPjwvYm9keT48L2h0bWw+ ------=_20091003004654_97937-- From owner-chemistry@ccl.net Sat Oct 3 15:44:00 2009 From: "Carlos Pereira carlosps1985,,gmail.com" To: CCL Subject: CCL: How to BSSE in G03w? Message-Id: <-40404-091003144829-23154-QEOs90hWdjt8G9H28b8s0w ~ server.ccl.net> X-Original-From: Carlos Pereira Content-Type: multipart/alternative; boundary=001636ed73d09be83404750b6d72 Date: Sat, 3 Oct 2009 14:44:10 -0300 MIME-Version: 1.0 Sent to CCL by: Carlos Pereira [carlosps1985]|[gmail.com] --001636ed73d09be83404750b6d72 Content-Type: text/plain; charset=ISO-8859-1 Hello! I am calculating energies of stabilization in a polimerization scheme: A + B ----> A-B. With: E(stabilization) = E(end) - E(initial) - E(end) = Energy of complex A-B (catalyst-substrate) - E(inital) = Energy of react A (a catalyst) in first add catalyst-substrate: E(stabilization) > 100000 kcal/mol in second add catalyst-substrate1-substrate2: E(stabilization) > 100000 kcal/mol in third add catalyst-substrate1-substrate2-substrate3: E(stabilization) > 100000 kcal/mol is absurd... BSSE occurs!!! HELP-ME PLEASE!!! -- Carlos Pereira da Silva http://Carlosps.110mb.com carlosps1985]~[gmail.com (86)99223852 --001636ed73d09be83404750b6d72 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 oKCgoKCgoKCgoKCgoKCgoKCgoKCgIEhlbGxvITxicj48YnI+PGJyPjxicj6goKCgoKCgoKCgoKCg oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKAgSSBhbSBjYWxjdWxhdGluZyBlbmVyZ2llcyBvZiBzdGFi aWxpemF0aW9uIGluIGEgcG9saW1lcml6YXRpb24gc2NoZW1lOiBBICsgQiAtLS0tJmd0OyBBLUIu PGJyPjxicj6goKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKAgV2l0aDogRShzdGFi aWxpemF0aW9uKSA9IEUoZW5kKSAtIEUoaW5pdGlhbCk8YnI+CqCgoKCgoKCgoKCgoKCgoKCgoKCg oKCgoKCgoKCgoKCgoKCgoCA8YnI+oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCg IC0gRShlbmQpoKAgPSBFbmVyZ3kgb2YgY29tcGxleCBBLUIgKGNhdGFseXN0LXN1YnN0cmF0ZSk8 YnI+oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgIC0gRShpbml0YWwpoCA9IEVu ZXJneSBvZiByZWFjdCBBIChhIGNhdGFseXN0KSA8YnI+Cjxicj6goKCgoKCgoKCgoKCgoKCgoKCg oKCgoKCgoKCgoKCgoKCgoKAgaW4gZmlyc3QgYWRkIGNhdGFseXN0LXN1YnN0cmF0ZTogoCBFKHN0 YWJpbGl6YXRpb24pICZndDsgMTAwMDAwIGtjYWwvbW9sIDxicj6goKCgoKCgoKCgoKCgoKCgoKCg oKCgoKCgoKCgoKCgoKCgoKAgaW4gc2Vjb25kIGFkZCBjYXRhbHlzdC1zdWJzdHJhdGUxLXN1YnN0 cmF0ZTI6IKCgIEUoc3RhYmlsaXphdGlvbikgJmd0OyAxMDAwMDAga2NhbC9tb2w8YnI+CqCgoKCg oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoCBpbiB0aGlyZCBhZGQgY2F0YWx5c3Qtc3Vi c3RyYXRlMS1zdWJzdHJhdGUyLXN1YnN0cmF0ZTM6oCBFKHN0YWJpbGl6YXRpb24pICZndDsgMTAw MDAwIGtjYWwvbW9sPGJyPjxicj6goKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKAg aXMgYWJzdXJkLi4uIEJTU0Ugb2NjdXJzISEhPGJyPjxicj6goKCgoKCgoKCgoKCgoKCgoKCgoKCg oKCgoKCgoKCgoKCgoKAgSEVMUC1NRSBQTEVBU0UhISE8YnI+CjxiciBjbGVhcj0iYWxsIj48YnI+ LS0gPGJyPkNhcmxvcyBQZXJlaXJhIGRhIFNpbHZhPGJyPjxhIGhyZWY9Imh0dHA6Ly9DYXJsb3Nw cy4xMTBtYi5jb20iPmh0dHA6Ly9DYXJsb3Nwcy4xMTBtYi5jb208L2E+PGJyPjxhIGhyZWY9Im1h aWx0bzpjYXJsb3NwczE5ODVAZ21haWwuY29tIj5jYXJsb3NwczE5ODVAZ21haWwuY29tPC9hPjxi cj4oODYpOTkyMjM4NTI8YnI+Cg== --001636ed73d09be83404750b6d72-- From owner-chemistry@ccl.net Sat Oct 3 17:09:01 2009 From: "Yves Wang yves.wang-*-duke.edu" To: CCL Subject: CCL:G: How to BSSE in G03w? Message-Id: <-40405-091003170816-19570-iOp7WLDunAWG1bU8y4Dvig**server.ccl.net> X-Original-From: Yves Wang Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 03 Oct 2009 17:08:00 -0400 MIME-Version: 1.0 Sent to CCL by: Yves Wang [yves.wang.:.duke.edu] Carlos Pereira carlosps1985,,gmail.com wrote: > Hello! > > > > I am calculating energies of > stabilization in a polimerization scheme: A + B ----> A-B. > > With: E(stabilization) = E(end) - > E(initial) > > - E(end) = Energy of complex > A-B (catalyst-substrate) > - E(inital) = Energy of react A > (a catalyst) > > in first add catalyst-substrate: > E(stabilization) > 100000 kcal/mol > in second add > catalyst-substrate1-substrate2: E(stabilization) > 100000 kcal/mol > in third add > catalyst-substrate1-substrate2-substrate3: E(stabilization) > 100000 > kcal/mol > > is absurd... BSSE occurs!!! > > HELP-ME PLEASE!!! > > > -- > Carlos Pereira da Silva > http://Carlosps.110mb.com > carlosps1985-#-gmail.com > (86)99223852 Use the keyword "Counterpoise" in g03w to calculate BSSE. You may wanna google this keyword with "gaussian 03" (or gaussian 09). -- Yi(Yves) Wang Department of Biochemistry Structural Biology & Biophysics Program Duke University BS: University of Science and Technology of China School of Life Sciences, National Laboratory for Physical Sciences at Microscale Tel: +1-919-236-3307 (Cell) +1-919-684-0235 (Lab 1) +1-919-660-1634 (Lab 2) Office: A20 LSRC / 5301 FFSC E-Mail: yves.wang-#-duke.edu Mail: Box 90317, Chemistry Department From owner-chemistry@ccl.net Sat Oct 3 19:24:01 2009 From: "Gustavo L.C. Moura gustavo{=}mercury.chem.pitt.edu" To: CCL Subject: CCL:G: ECP for Nd+3 Message-Id: <-40406-091003192244-12597-EtOfFtEPOf9Aegy1B/lwfw_._server.ccl.net> X-Original-From: "Gustavo L.C. Moura" Date: Sat, 3 Oct 2009 19:22:40 -0400 Sent to CCL by: "Gustavo L.C. Moura" [gustavo ~~ mercury.chem.pitt.edu] Dear CCL Readers, I want to calculate a molecule containing a neodymium(III) ion using an effective core potential in gaussian. I am trying to use the MWB49 ECP for Nd+3 but the program gives the error Odd number of core electrons in MinBas. If I understand the error, the program is saying that I cannot calculate a neodymium(III) with the MWB49 ECP because it has an odd number of electrons in the ECP core. Am I right? How can I solve this problem and run the calculation? Thank you very much in advance. Sincerely yours, Gustavo L.C. Moura