From owner-chemistry@ccl.net Wed Sep 2 05:51:01 2009 From: "Zoran_Matovic zmatovic- -kg.ac.rs" To: CCL Subject: CCL: Zem release Message-Id: <-40146-090902054451-15866-uF/iNo5GcWLCce+QB+dQNQ++server.ccl.net> X-Original-From: "Zoran_Matovic" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Wed, 2 Sep 2009 11:01:00 +0200 MIME-Version: 1.0 Sent to CCL by: "Zoran_Matovic" [zmatovic%a%kg.ac.rs] what does "zem03windows.zip" means? there is some .mp3 music instead of soft. zoran matovic > > Sent to CCL by: Nicola Zonta [nicola.zonta|gmail.com] > Dear fellow CCLers, > > I'm proud to announce the first release of Zem (ZedeN's Editor of > Molecules). > > Based on the Molsketch project, Zem is a 2D molecular editor capable > of reading and saving more than 80 chemical formats, and several > graphical formats (image files can be scanned for molecules thanks to > OSRA). > > Starting with version 0.7 (which should be released before the end of > september) Zodiac will feature Zem as 2D editor and display for ligand- > protein interaction plots. > > Zem 0.3 beta is now ready for download. > > Info and download links, as usual, on our new website: > > www.zeden.org > > please vote on our polls ;) > > > Many thanks to Harm van Eersel and Tim van der Meersch for their > invaluable contributions > > Nicola Zonta> -------------------------------------------------------------------------------- No virus found in this incoming message. Checked by AVG - www.avg.com Version: 8.5.409 / Virus Database: 270.13.75/2340 - Release Date: 09/01/09 20:03:00 From owner-chemistry@ccl.net Wed Sep 2 06:49:01 2009 From: "Serge Dom serge.dom * gmail.com" To: CCL Subject: CCL:G: g-factor caluculation with G03 Message-Id: <-40147-090902031755-19083-rcnfnP8Q9IyCn7cjmJ7ZKA-x-server.ccl.net> X-Original-From: Serge Dom Content-Type: multipart/alternative; boundary=0015174c16f826298804729310cf Date: Wed, 2 Sep 2009 10:17:43 +0300 MIME-Version: 1.0 Sent to CCL by: Serge Dom [serge.dom,,gmail.com] --0015174c16f826298804729310cf Content-Type: text/plain; charset=ISO-8859-1 Dear Sir, Is it possible to calculate EPR g-factor of the molecule using B3LYP method with G03 software? If it is possible could you please explain me how or which other programs can I used in order to calculate g-factor? Thank you Serge --0015174c16f826298804729310cf Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Sir,
=A0
Is it possible to calculate EPR g-fact= or of the molecule using B3LYP method with G03 software? If it is possible = could you please explain me how or which other programs can I used in order= to calculate g-factor?
=A0
Thank you=A0 Serge
--0015174c16f826298804729310cf-- From owner-chemistry@ccl.net Wed Sep 2 07:46:01 2009 From: "Pavle Mocilac pavle.mocilac2%mail.dcu.ie" To: CCL Subject: CCL: Zem release Message-Id: <-40148-090902074209-23719-N+L5B/xwtZYyb9E0zwVpxg###server.ccl.net> X-Original-From: Pavle Mocilac Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 2 Sep 2009 12:00:08 +0100 MIME-Version: 1.0 Sent to CCL by: Pavle Mocilac [pavle.mocilac2_+_mail.dcu.ie] Dear Zoran_Matovic -kg.ac.rs, >what does "zem03windows.zip" means? there is some .mp3 music instead of >soft. Really??? Any Ceca Velickovic, Jelena Karleusa or Lepa Brena music there? :-))))))) Best regards, Pavle Mocilac ============================================ Pavle Mocilac Postgraduate Researcher T3 - Targeted Therapeutics and Theranostics Room X249, School of Chemistry Dublin City University Dublin 9, Dublin, Ireland mobile: +353872167022 mailto:pavle.mocilac2(a)mail.dcu.ie ============================================ Wednesday, September 2, 2009, 10:01:00 AM, you wrote: > Sent to CCL by: "Zoran_Matovic" [zmatovic%a%kg.ac.rs] > what does "zem03windows.zip" means? there is some .mp3 music instead of > soft. > zoran matovic >> >> Sent to CCL by: Nicola Zonta [nicola.zonta|gmail.com] >> Dear fellow CCLers, >> >> I'm proud to announce the first release of Zem (ZedeN's Editor of >> Molecules). >> >> Based on the Molsketch project, Zem is a 2D molecular editor capable >> of reading and saving more than 80 chemical formats, and several >> graphical formats (image files can be scanned for molecules thanks to >> OSRA). >> >> Starting with version 0.7 (which should be released before the end of >> september) Zodiac will feature Zem as 2D editor and display for ligand- >> protein interaction plots. >> >> Zem 0.3 beta is now ready for download. >> >> Info and download links, as usual, on our new website: >> >> www.zeden.org >> >> please vote on our polls ;) >> >> >> Many thanks to Harm van Eersel and Tim van der Meersch for their >> invaluable contributions >> >> Nicola Zonta> > -------------------------------------------------------------------------------- > No virus found in this incoming message. > Checked by AVG - www.avg.com > Version: 8.5.409 / Virus Database: 270.13.75/2340 - Release Date: 09/01/09 > 20:03:00> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ From owner-chemistry@ccl.net Wed Sep 2 08:33:00 2009 From: "Zoran_Matovic zmatovic[#]kg.ac.rs" To: CCL Subject: CCL: Zem release Message-Id: <-40149-090902082958-17373-ct5whbAfNZow6KsqmTyCeg^server.ccl.net> X-Original-From: "Zoran_Matovic" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Wed, 2 Sep 2009 14:29:37 +0200 MIME-Version: 1.0 Sent to CCL by: "Zoran_Matovic" [zmatovic~!~kg.ac.rs] Pavle, If You don't try well.. u'll never know what u may find - even Lepu Brenu :) Pozdrav Zoran ----- Original Message ----- > From: "Pavle Mocilac pavle.mocilac2%mail.dcu.ie" To: "Matovic, Zoran D " Sent: Wednesday, September 02, 2009 13:00 Subject: CCL: Zem release > > Sent to CCL by: Pavle Mocilac [pavle.mocilac2_+_mail.dcu.ie] > Dear Zoran_Matovic -kg.ac.rs, > >>what does "zem03windows.zip" means? there is some .mp3 music instead of >>soft. > > Really??? Any Ceca Velickovic, Jelena Karleusa or Lepa Brena > music there? > :-))))))) > > Best regards, > > Pavle Mocilac > > ============================================ > Pavle Mocilac > Postgraduate Researcher > T3 - Targeted Therapeutics and Theranostics > Room X249, School of Chemistry > Dublin City University > Dublin 9, Dublin, Ireland > mobile: +353872167022 > mailto:pavle.mocilac2,mail.dcu.ie > ============================================ > Wednesday, September 2, 2009, 10:01:00 AM, you wrote: > > >> Sent to CCL by: "Zoran_Matovic" [zmatovic%a%kg.ac.rs] >> what does "zem03windows.zip" means? there is some .mp3 music instead of >> soft. > >> zoran matovic > > > >>> >>> Sent to CCL by: Nicola Zonta [nicola.zonta|gmail.com] >>> Dear fellow CCLers, >>> >>> I'm proud to announce the first release of Zem (ZedeN's Editor of >>> Molecules). >>> >>> Based on the Molsketch project, Zem is a 2D molecular editor capable >>> of reading and saving more than 80 chemical formats, and several >>> graphical formats (image files can be scanned for molecules thanks to >>> OSRA). >>> >>> Starting with version 0.7 (which should be released before the end of >>> september) Zodiac will feature Zem as 2D editor and display for ligand- >>> protein interaction plots. >>> >>> Zem 0.3 beta is now ready for download. >>> >>> Info and download links, as usual, on our new website: >>> >>> www.zeden.org >>> >>> please vote on our polls ;) >>> >>> >>> Many thanks to Harm van Eersel and Tim van der Meersch for their >>> invaluable contributions >>> >>> Nicola Zonta> > > >> -------------------------------------------------------------------------------- > > > >> No virus found in this incoming message. >> Checked by AVG - www.avg.com >> Version: 8.5.409 / Virus Database: 270.13.75/2340 - Release Date: >> 09/01/09 >> 20:03:00> Conferences: >> http://server.ccl.net/chemistry/announcements/conferences/> -------------------------------------------------------------------------------- No virus found in this incoming message. Checked by AVG - www.avg.com Version: 8.5.409 / Virus Database: 270.13.75/2341 - Release Date: 09/02/09 05:50:00 From owner-chemistry@ccl.net Wed Sep 2 09:41:00 2009 From: "hua yu zhang zhangyuhua0302:_:163.com" To: CCL Subject: CCL:G: I need your help Message-Id: <-40150-090902015957-11885-Uzea3R6gWJ8FYynUGAws5Q|server.ccl.net> X-Original-From: "hua yu zhang" Date: Wed, 2 Sep 2009 01:59:54 -0400 Sent to CCL by: "hua yu zhang" [zhangyuhua0302^_^163.com] Dear CCLers, I hope you can help me explain the following result: Using Gaussian03 I calculated a transition state and the two respective energetic minimas connected by the transition state (I checked with an IRC calculation). As one expects the electronic energy of the TS is higher than the electronic energies of the minimas. The problem is that this is reversed for the Gibbs free energy obtained by frequency calculations: E Ezpe G former minimum -1414.3132335 -1414.003351 -1414.067941 transition state -1414.3121587 -1414.004012 -1414.069272 following minimum -1414.100018 Is there a chemical or physical explanation for this? Or is it an artefact of the calculations? How can I interpret this result? Thanks for your help! Best wishes, yuhua September 2ed,2009 From owner-chemistry@ccl.net Wed Sep 2 10:15:00 2009 From: "Anders Sundin aps_ccl**yahoo.se" To: CCL Subject: CCL: Generating enantiomers Message-Id: <-40151-090901052325-13555-zDlhMGIWwsZYukEW8qS/4Q---server.ccl.net> X-Original-From: Anders Sundin Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Tue, 1 Sep 2009 10:29:39 +0200 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Anders Sundin [aps_ccl ~ yahoo.se] Hi. The easiest way to generate enantiomer coordinates is to mirror the molecule in the xy, xz, or yz plane, and this corresponds to a change of sign of either x, y or z coordinate for all atoms. -Anders On Aug 31, 2009, at 17:32 , Dipl.-Ing. Thomas Mitterfellner thomas.mitterfellner^^^tugraz.at wrote: > > Sent to CCL by: "Dipl.-Ing. Thomas > Mitterfellner" [thomas.mitterfellner]*[tugraz.at] > > Hello! > > Does anyone know of a program/tool for generating an enantiomer of a > given structure (xyz, mol2, etc.)? > > Thank you, > > Thomas > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > changehttp://www.ccl.net/chemistry/sub_unsub.shtml> > From owner-chemistry@ccl.net Wed Sep 2 10:49:01 2009 From: "Igor Filippov Contr igorf!=!helix.nih.gov" To: CCL Subject: CCL: Zem release Message-Id: <-40152-090902100839-3846-9+sfv5yTN06Wl1lGPN1A7g##server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Wed, 02 Sep 2009 08:32:33 -0400 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf ~~ helix.nih.gov] unzip -t zem03windows.zip Archive: zem03windows.zip testing: zem03windows/ OK testing: zem03windows/04. Secret Voyage - Toast To Tomorrow.mp3 OK No errors detected in compressed data of zem03windows.zip. This is somewhat unexpected... Igor On Wed, 2009-09-02 at 12:00 +0100, Pavle Mocilac pavle.mocilac2% mail.dcu.ie wrote: > Sent to CCL by: Pavle Mocilac [pavle.mocilac2_+_mail.dcu.ie] > Dear Zoran_Matovic -kg.ac.rs, > > >what does "zem03windows.zip" means? there is some .mp3 music instead of > >soft. > > Really??? Any Ceca Velickovic, Jelena Karleusa or Lepa Brena > music there? > :-))))))) > > Best regards, > > Pavle Mocilac > > ============================================ > Pavle Mocilac > Postgraduate Researcher > T3 - Targeted Therapeutics and Theranostics > Room X249, School of Chemistry > Dublin City University > Dublin 9, Dublin, Ireland > mobile: +353872167022 > mailto:pavle.mocilac2,mail.dcu.ie > ============================================ > Wednesday, September 2, 2009, 10:01:00 AM, you wrote: > > > > Sent to CCL by: "Zoran_Matovic" [zmatovic%a%kg.ac.rs] > > what does "zem03windows.zip" means? there is some .mp3 music instead of > > soft. > > > zoran matovic > > > > >> > >> Sent to CCL by: Nicola Zonta [nicola.zonta|gmail.com] > >> Dear fellow CCLers, > >> > >> I'm proud to announce the first release of Zem (ZedeN's Editor of > >> Molecules). > >> > >> Based on the Molsketch project, Zem is a 2D molecular editor capable > >> of reading and saving more than 80 chemical formats, and several > >> graphical formats (image files can be scanned for molecules thanks to > >> OSRA). > >> > >> Starting with version 0.7 (which should be released before the end of > >> september) Zodiac will feature Zem as 2D editor and display for ligand- > >> protein interaction plots. > >> > >> Zem 0.3 beta is now ready for download. > >> > >> Info and download links, as usual, on our new website: > >> > >> www.zeden.org > >> > >> please vote on our polls ;) > >> > >> > >> Many thanks to Harm van Eersel and Tim van der Meersch for their > >> invaluable contributions > >> > >> Nicola Zonta> > > > > -------------------------------------------------------------------------------- > > > > > No virus found in this incoming message. > > Checked by AVG - www.avg.com > > Version: 8.5.409 / Virus Database: 270.13.75/2340 - Release Date: 09/01/09 > > 20:03:00> Conferences: > > http://server.ccl.net/chemistry/announcements/conferences/> > -- Igor Filippov [Contr] From owner-chemistry@ccl.net Wed Sep 2 11:47:00 2009 From: "Vasile Chis vchis^phys.ubbcluj.ro" To: CCL Subject: CCL:G: g-factor caluculation with G03 Message-Id: <-40153-090902111515-9536-Po7VVrXiOm/fIOnJYe5r7w]-[server.ccl.net> X-Original-From: Vasile Chis Content-Type: multipart/alternative; boundary=0016364d244771654f047298fa09 Date: Wed, 2 Sep 2009 17:20:49 +0300 MIME-Version: 1.0 Sent to CCL by: Vasile Chis [vchis~~phys.ubbcluj.ro] --0016364d244771654f047298fa09 Content-Type: text/plain; charset=UTF-8 Serge, yes, you can calculate the g tensor by simply adding the NMR keyword in the section route. You can find the calculated tensor before the population analysis, in the NMR part of the output file. Good luck! Vasile ========================= Prof.dr. Vasile Chis Babes-Bolyai University Faculty of Physics Kogalniceanu 1 RO-400084 Cluj-Napoca Romania Tel: +40264405300 Fax: +40591906 vchis_+_phys.ubbcluj.ro vasilechis_+_gmail.com www.phys.ubbcluj.ro/~vchis ======================== ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ "Homines dum docent discunt" - Seneca ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ On Wed, Sep 2, 2009 at 10:17 AM, Serge Dom serge.dom * gmail.com < owner-chemistry_+_ccl.net> wrote: > Dear Sir, > > Is it possible to calculate EPR g-factor of the molecule using B3LYP method > with G03 software? If it is possible could you please explain me how or > which other programs can I used in order to calculate g-factor? > > Thank you Serge > > -- > This message has been scanned for viruses and > dangerous content by *MailScanner* , and is > believed to be clean. --0016364d244771654f047298fa09 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Serge,
=C2=A0
yes, you can calculate the g tensor by simply adding the NMR keyword i= n the section route.
You can find the calculated tensor before the population analysis, in = the NMR part of the output file.
=C2=A0
Good luck!
Vasile
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Prof.dr. Vasile Chis =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
Babes-Bolyai Un= iversity =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
Faculty of Physics = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
Kogalnic= eanu 1 =C2=A0
RO-400084 Cluj-Napoca
Romania =C2=A0 =C2=A0
Tel: =C2=A0+40264405300 =C2=A0
Fax: +40591906vchis_+_phys.ubbcluj.ro =C2=A0= =C2=A0
vasilechis_+_gmail.com
www.phys.ubbcluj.ro/~vch= is
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
"Homines dum docent discunt" -= Seneca
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~


On Wed, Sep 2, 2009 at 10:17 AM, Serge Dom serge= .dom * gmail.com <owner-chemistry_+_ccl.net> wrote:
Dear Sir,
=C2=A0
Is it possible to calculate EPR g-f= actor of the molecule using B3LYP method with G03 software? If it is possib= le could you please explain me how or which other programs can I used in or= der to calculate g-factor?
=C2=A0
Thank you=C2=A0 Serge

--
Thi= s message has been scanned for viruses and
dangerous content by MailScanner,= and is
believed to be clean.

--0016364d244771654f047298fa09-- From owner-chemistry@ccl.net Wed Sep 2 12:51:00 2009 From: "Nicola Zonta nicola.zonta~~gmail.com" To: CCL Subject: CCL: Zem release Message-Id: <-40154-090902115744-4269-wfqkPnprcf1AmWVsjtCkkA .. server.ccl.net> X-Original-From: Nicola Zonta Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Wed, 2 Sep 2009 17:49:05 +0200 Mime-Version: 1.0 (Apple Message framework v930.3) Sent to CCL by: Nicola Zonta [nicola.zonta#gmail.com] It is very unexpected, though rather amusing... No idea how that happened.. anyway, I'm uploading the correct .zip file right now. Apologies for the inconvenience, hope you can now enjoy Zem without other musical interferences. Nicola Zonta On 2 Sep 2009, at 14:32, Igor Filippov Contr igorf!=!helix.nih.gov wrote: > > Sent to CCL by: "Igor Filippov [Contr]" [igorf ~~ helix.nih.gov] > unzip -t zem03windows.zip > Archive: zem03windows.zip > testing: zem03windows/ OK > testing: zem03windows/04. Secret Voyage - Toast To Tomorrow.mp3 > OK > No errors detected in compressed data of zem03windows.zip. > > This is somewhat unexpected... > > Igor > > On Wed, 2009-09-02 at 12:00 +0100, Pavle Mocilac pavle.mocilac2% > mail.dcu.ie wrote: >> Sent to CCL by: Pavle Mocilac [pavle.mocilac2_+_mail.dcu.ie] >> Dear Zoran_Matovic -kg.ac.rs, >> >>> what does "zem03windows.zip" means? there is some .mp3 music >>> instead of >>> soft. >> >> Really??? Any Ceca Velickovic, Jelena Karleusa or Lepa Brena >> music there? >> :-))))))) >> >> Best regards, >> >> Pavle Mocilac >> >> ============================================ >> Pavle Mocilac >> Postgraduate Researcher >> T3 - Targeted Therapeutics and Theranostics >> Room X249, School of Chemistry >> Dublin City University >> Dublin 9, Dublin, Ireland >> mobile: +353872167022 >> mailto:pavle.mocilac2,mail.dcu.ie >> ============================================ >> Wednesday, September 2, 2009, 10:01:00 AM, you wrote: >> >> >>> Sent to CCL by: "Zoran_Matovic" [zmatovic%a%kg.ac.rs] >>> what does "zem03windows.zip" means? there is some .mp3 music >>> instead of >>> soft. >> >>> zoran matovic >> >> >> >>>> >>>> Sent to CCL by: Nicola Zonta [nicola.zonta|gmail.com] >>>> Dear fellow CCLers, >>>> >>>> I'm proud to announce the first release of Zem (ZedeN's Editor of >>>> Molecules). >>>> >>>> Based on the Molsketch project, Zem is a 2D molecular editor >>>> capable >>>> of reading and saving more than 80 chemical formats, and several >>>> graphical formats (image files can be scanned for molecules >>>> thanks to >>>> OSRA). >>>> >>>> Starting with version 0.7 (which should be released before the >>>> end of >>>> september) Zodiac will feature Zem as 2D editor and display for >>>> ligand- >>>> protein interaction plots. >>>> >>>> Zem 0.3 beta is now ready for download. >>>> >>>> Info and download links, as usual, on our new website: >>>> >>>> www.zeden.org >>>> >>>> please vote on our polls ;) >>>> >>>> >>>> Many thanks to Harm van Eersel and Tim van der Meersch for their >>>> invaluable contributions >>>> >>>> Nicola Zonta> >> >> >>> -------------------------------------------------------------------------------- >> >> >> >>> No virus found in this incoming message. >>> Checked by AVG - www.avg.com >>> Version: 8.5.409 / Virus Database: 270.13.75/2340 - Release Date: >>> 09/01/09 >>> 20:03:00> Conferences: >>> http://server.ccl.net/chemistry/announcements/conferences/> >> > -- > Igor Filippov [Contr] > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/> > From owner-chemistry@ccl.net Wed Sep 2 13:40:00 2009 From: "Johannes Johansson johjo76|a|gmail.com" To: CCL Subject: CCL:G: I need your help Message-Id: <-40155-090902121141-11101-T5s21wlOxNORx0hKFImlCA+/-server.ccl.net> X-Original-From: Johannes Johansson Content-Type: multipart/alternative; boundary=000e0cd4890c15c4fa04729956c5 Date: Wed, 2 Sep 2009 16:46:46 +0200 MIME-Version: 1.0 Sent to CCL by: Johannes Johansson [johjo76__gmail.com] --000e0cd4890c15c4fa04729956c5 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Hua Yu Zhang, this issue was discussed between the 21st and 23rd of August (A. Uwe, J.Johansson and P.Vittorge). You can find it in the list archive. Kind regards / Johannes 2009/9/2 hua yu zhang zhangyuhua0302:_:163.com > > Sent to CCL by: "hua yu zhang" [zhangyuhua0302^_^163.com] > Dear CCLers, > > I hope you can help me explain the following result: > Using Gaussian03 I calculated a transition state and the two respective > energetic minimas connected by the transition state (I checked with an IR= C > calculation). As one expects the electronic energy of the TS is higher > than the electronic energies of the minimas. The problem is that this is > reversed for the Gibbs free energy obtained by frequency calculations: > > E Ezpe G > former minimum -1414.3132335 -1414.003351 -1414.067941 > transition state -1414.3121587 -1414.004012 -1414.069272 > following minimum -1414.100018 > > Is there a chemical or physical explanation for this? Or is it an artefac= t > of the calculations? How can I interpret this result? > > Thanks for your help! > Best wishes, > > yuhua > September 2ed,2009 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Adam Johannes Johansson Ph.D., M.Sc. Institut f=C3=BCr Organische Chemie RWTH Aachen University Landoltweg 1 52056 Aachen Germany Cell phone:0708178487 E-mail:johjo76**gmail.com Research web page:www.physto.se/~johjo --000e0cd4890c15c4fa04729956c5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Hua Yu Zhang,

this issue was discussed between the = 21st and 23rd of August (A. Uwe, J.Johansson and P.Vittorge). You can find = it in the list archive.

Kind regards / Johannes
2009/9/2 hua yu zhang zhangyuhua0302:_:163.com <owner-chemistry**ccl.net>

Sent to CCL by: "hua yu zhang" [zhangyuhua0302^_^163.com]
Dear CCLers,

I hope you can help me explain the following result:
Using Gaussian03 I calculated a transition state and the two respective
energetic minimas connected by the transition state (I checked with an IRC<= br> calculation). As one expects the electronic energy of the TS is higher
than the electronic energies of the minimas. The problem is that this is reversed for the Gibbs free energy obtained by frequency calculations:

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 E =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Ezpe =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0G
former minimum =C2=A0 =C2=A0 =C2=A0-1414.3132335 -1414.003351 =C2=A0 =C2=A0= =C2=A0-1414.067941
transition state =C2=A0 -1414.3121587 =C2=A0-1414.004012 =C2=A0 =C2=A0 =C2= =A0-1414.069272
following minimum =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1414.100018=

Is there a chemical or physical explanation for this? Or is it an artefact<= br> of the calculations? How can I interpret this result?

Thanks for your help!
Best wishes,

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 yuhua
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--000e0cd4890c15c4fa04729956c5-- From owner-chemistry@ccl.net Wed Sep 2 14:21:01 2009 From: "Shaul Wallach wallach],[mail.biu.ac.il" To: CCL Subject: CCL:G: Problem with Optical Rotation Calculation using Gaussian 03 Message-Id: <-40156-090902115816-4562-udWxfgeDGRMi+fPSFdCxUA]_[server.ccl.net> X-Original-From: "Shaul Wallach" Date: Wed, 2 Sep 2009 11:58:12 -0400 Sent to CCL by: "Shaul Wallach" [wallach|a|mail.biu.ac.il] Dear Everyone, Note: This message was also sent to the CCL Administrator earlier today before I subscribed to the list. Sorry for any duplicate messages. I am using Gaussian 03 for ab initio calculations of optical rotations, with the Polar=OptRot keyword. By default, this gives a value of [Alpha]D for the sodium D line at 589.3 nm. However, when I used the keyword CPHF=RdFreq and enter the wavelength 589.3nm explicitly in the input, I get a different value for the specific rotation at this wavelength. The following is an example of the output I get for alanine: w= 0.000000 a.u., Optical Rotation Beta= -0.1457 au. Molar Mass = 89.0938 grams/mole, [Alpha]D = -63.22 deg. G' tensor for W= 0.077318: -5.04908445 -4.23784336 20.46545630 5.55383189 1.22091797 19.91374301 -7.97910152-13.37184444 4.33591824 w= 0.077318 a.u., Optical Rotation Beta= -0.1693 au. Molar Mass = 89.0938 grams/mole, [Alpha] ( 5893.0 A) = -73.43 deg. G*W tensor for W= 0.077318: -0.39038387 -0.32766053 1.58234312 0.42940981 0.09439864 1.53968589 -0.61692621 -1.03388098 0.33524346 As far as I can gather from the source code (subroutine RotBet), the wavelength of 5893.0 A is actually used for the calculation when none is entered in the input. This gives the first value shown above as [Alpha]D. My impression from the documentation in both the program manual and the comments in the source code for Link 1002 is that the first calculation involves a static perturbation while the second is a frequency dep endent one. Is this correct? In any case, which calculation should I use for values of [Alpha]D? Should I always enter 589.3nm with CPHF=RdFreq, disregard the first value of [Alpha]D in the output and take the second value shown above as [Alpha] ( 5893.0 A)? Thank you very much, Shaul Wallach wallach===mail.biu.ac.il