From owner-chemistry@ccl.net Sat Jan 5 02:02:01 2008 From: "Dr. Daniel Glossman-Mitnik dglossman(-)gmail.com" To: CCL Subject: CCL:G: pc-n and aug-pc-n basis sets Message-Id: <-35986-080105015528-31437-hSeqCdGRdtsQeb5E4Ov3nw:_:server.ccl.net> X-Original-From: "Dr. Daniel Glossman-Mitnik" Content-Language: es-mx Content-Type: multipart/alternative; boundary="----=_NextPart_000_001F_01C84F24.1C3743E0" Date: Fri, 4 Jan 2008 22:49:46 -0700 MIME-Version: 1.0 Sent to CCL by: "Dr. Daniel Glossman-Mitnik" [dglossman]-[gmail.com] Este es un mensaje con varias partes en formato MIME. ------=_NextPart_000_001F_01C84F24.1C3743E0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear netters: Where can I find the pc-n and aug-pc-n basis set for first and second row atoms in a form suitable for using them with G03 ? Thanks in advance, Daniel Glossman-Mitnik Grupo NANOCOSMOS - CIMAV, SC E-mail: daniel.glossman\a/cimav.edu.mx dglossman\a/gmail.com ------=_NextPart_000_001F_01C84F24.1C3743E0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear = netters:

Where can I find the pc-n and = aug-pc-n basis set for first and second row

atoms in a form suitable for = using them with G03 ?

Thanks in = advance,

= &= nbsp; &n= bsp; &nb= sp; Daniel Glossman-Mitnik

Grupo NANOCOSMOS – CIMAV, SC

E-mail: daniel.glossman\a/cimav.edu.mx=

= dglossman\a/gmail.com

------=_NextPart_000_001F_01C84F24.1C3743E0-- From owner-chemistry@ccl.net Sat Jan 5 04:05:00 2008 From: "Mikko Huhtala mhuhtala[A]abo.fi" To: CCL Subject: CCL: Contactos 1.0.2 Message-Id: <-35987-080104185642-28938-qs7eJe5ZisnjNn415rTyoA_+_server.ccl.net> X-Original-From: Mikko Huhtala Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Sat, 5 Jan 2008 01:20:19 +0200 MIME-Version: 1.0 Sent to CCL by: Mikko Huhtala [mhuhtala_._abo.fi] Version 1.0.2 of Contactos is now available at http://web.abo.fi/~mhuhtala/contactos.html This version fixes a bug in the reading of multiple receptor/ligand structures from one mol2 file and improves the placement of the grid used for atom-atom contact search. Mikko Huhtala From owner-chemistry@ccl.net Sat Jan 5 04:40:00 2008 From: "joerg.wegner joerg.wegner{:}web.de" To: CCL Subject: CCL: AW: Continuous Symmetry Measures Message-Id: <-35988-080104190309-31687-EvDyoV/zN7W8mgd8KGKLOQ],[server.ccl.net> X-Original-From: "joerg.wegner" Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Sat, 5 Jan 2008 00:00:12 +0100 MIME-Version: 1.0 Sent to CCL by: "joerg.wegner" [joerg.wegner]=[web.de] Inbal, can you please elaborate/point to 1. literature references or algorithm details? 2. algorithm availability? And do you know the "Brute force symmetry analyzer" algorithm C++: http://www.cobalt.chem.ucalgary.ca/ps/symmetry Java: http://www.koders.com/java/fid3CBF6CC1049E6930598D271C7F210404C36BB507.as= px Kind regards, Joerg Kurt Wegner > -----Urspr=FCngliche Nachricht----- > Von: owner-chemistry+joerg.wegner=3D=3Dweb.de-*-ccl.net [mailto:owner- > chemistry+joerg.wegner=3D=3Dweb.de-*-ccl.net] Im Auftrag von Inbal = Tuvi-Arad > inbaltu * openu.ac.il > Gesendet: Donnerstag, 3. Januar 2008 20:38 > An: Wegner, Joerg Kurt > Betreff: CCL: Continuous Symmetry Measures >=20 >=20 > Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu()openu.ac.il] > Dear Michel, > Thank you for your comments. Your paper looks interesting and I'll = be > happy to read it. > Best wishes, > Inbal >=20 > -----Original Message----- > > From: owner-chemistry|*|ccl.net [mailto:owner-chemistry|*|ccl.net] > Sent: Thursday, January 03, 2008 5:33 PM > To: Inbal Tuvi-Arad > Subject: CCL: Continuous Symmetry Measures >=20 >=20 >=20 > Sent to CCL by: Michel Petitjean [ptitjean _ itodys.jussieu.fr] > To: chemistry~!~ccl.net > Subject: CCL: Re: Continuous Symmetry Measures >=20 > Dear Inbal, >=20 > There are very few programs able to compute symmetry/chirality = measures: > thank you very much for having put yours runnable via your web page. > The history of symmetry and chirality measures is summarized in my = open > access paper > in Entropy 2003, 5(3), 271-312 > (http://www.mdpi.org/entropy/papers/e5030271.pdf) > and my freeware QCM may be downloaded from: > http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#QCM > (computes both the degree of chirality and the degree of direct > symmetry). >=20 > Best regards, >=20 > Michel Petitjean, > DSV/iBiTec-S/SB2SM (CNRS URA 2096) > CEA Saclay, bat. 528 > 91191 Gif-sur-Yvette Cedex > Phone: +33(0)1 6908 9681 / Fax: +33(0)1 6908 4007 > E-mail: petitjean~!~itodys.jussieu.fr, michel.petitjean~!~cea.fr > http://petitjeanmichel.free.fr/itoweb.petitjean.html > Formerly: > ITODYS (CNRS, UMR 7086), 1 rue Guy de la Brosse, 75005 Paris, France. > = ........................................................................ > ..... > Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu]^[openu.ac.il] >=20 > Dear CCL Subscribers, >=20 > I would like to inform you about a new website I have recently = developed > in collaboration with Prof. David Avnir, the Institute of Chemistry, = at > the Hebrew University: >=20 > "CoSyM - Continuous symmetry measures": > http://telem.openu.ac.il/symmetry/csm. >=20 >=20 > The Website provides tools for calculating continuous symmetry = measures > online for any molecule given in pdb format, and uses Jmol for > three-dimensional visualization. Answers to questions like:=3D20 > * How far is a given molecule from having rotational symmetry? > * By how much is one molecule more chiral than the other? > * How much of perfect tetrahedricity is there in a distorted > tetrahedron? > as well as many other related questions can be answered by these > tools.=3D20 >=20 > A number, on a scale from zero to 100, describes the distance of a = given > structure from perfect symmetry; or how much chirality it contains; or > to what extent it resembles a polyhedron. The approach to all of these > questions is based on the same general principle. That general = principle > is translated into a computational method for measuring the degree of > symmetry point groups, from which several additional specific = important > measures are derived: > * Measuring the degree of the basic symmetry elements > * Measuring the degree of polyhedral shape content > * Measuring the degree of chirality >=20 > This website can be used by both researchers, teachers and students, = and > is part of an undergraduate course for chemistry students at the Open > University of Israel. >=20 > I would be very grateful for any feedback, suggestions or comments > regarding the Website. >=20 > Sincerely, > Inbal >=20 > __________________________________________ > Dr. Inbal Tuvi-Arad > Department of Natural Sciences > The Open University of Israel > 108 Ravutski St., POB 808,=3D20 > Raanana, 43107, Israel > Tel: 972-9-778-1773=3D20 > Fax: 972-9-778-0661 > Email: inbaltu+/-openu.ac.il > __________________________________________ >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D-= Job: > http://www.ccl.net/jobs>=20 >=20 > -=3Dhis is automatically added to each message by the mailing script = =3D > To recover the email address of the author of the message, please = change>=20>=20>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20 > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search) >=20>=20 From owner-chemistry@ccl.net Sat Jan 5 05:45:01 2008 From: "nand kishor gour gour_nand()rediffmail.com" To: CCL Subject: CCL:G: about transition state Message-Id: <-35989-080105053508-26220-+oVlbHnDpQb91BYMCNvVHA%server.ccl.net> X-Original-From: "nand kishor gour" Date: Sat, 5 Jan 2008 05:35:03 -0500 Sent to CCL by: "nand kishor gour" [gour_nand-.-rediffmail.com] how does open chain(1,2,4,5-hexatetraene)cyclizes to ( fulvene) going through transition state using gaussian view. i have always fail to find transition structure between them i m performing my calculation DFT(B3LYP)6-31g(d) and opt=no eigentest and nosymm but link is always died. From owner-chemistry@ccl.net Sat Jan 5 06:37:01 2008 From: "Frank Jensen frj||chem.au.dk" To: CCL Subject: CCL:G: pc-n and aug-pc-n basis sets Message-Id: <-35990-080105062249-25644-aweAOphyO5j3RI+wHstGfA : server.ccl.net> X-Original-From: Frank Jensen Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sat, 05 Jan 2008 12:22:38 +0100 MIME-Version: 1.0 Sent to CCL by: Frank Jensen [frj(0)chem.au.dk] The most convenient access is the (new) EMSL basis set exchange: http://gnode2.pnl.gov/bse/portal This will allow downloading many different basis sets in a variety of format= s. The pc-type basis sets are still in the 'unverified' section, thus you =20 will need to create a 'contributor' login to get access. Please note that there are two entries for several of the pc-n basis =20 sets, dated feb. and jul. 2007. Only the latter should be used, as the =20 former has a few bugs. Frank Quoting "Dr. Daniel Glossman-Mitnik dglossman(-)gmail.com" =20 : > Dear netters: > > > > Where can I find the pc-n and aug-pc-n basis set for first and second row > > atoms in a form suitable for using them with G03 ? > > > > Thanks in advance, > > > > Daniel > Glossman-Mitnik > > > > > > Grupo NANOCOSMOS - CIMAV, SC > > E-mail: daniel.glossman]*[cimav.edu.mx > > dglossman]*[gmail.com > > > > Frank Jensen http://www.chem.au.dk/~frj ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.