From owner-chemistry@ccl.net Sat Oct 24 03:29:01 2009 From: "Andreas Klamt klamt*_*cosmologic.de" To: CCL Subject: CCL: solvation energy in mopac/Comment about COSMO-RS/COSMOtherm Message-Id: <-40528-091024032724-29096-Oydb0dV5YFFDWwXl18D+MA#,#server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Sat, 24 Oct 2009 09:27:09 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt:_:cosmologic.de] David, what made me so angry is the fact that you just imply commercial bias in my CCL entries because I am running my company. I do not want to say that I may be a bit biased towards COSMO-RS. But every scientist will be a bit biased towards his own inventions and methods, not just those who are living from them directly commercially. Hence it is the role of a discussion forum to debate the points where a certain entry may be biased and which of the statements/arguments is wrong, and what are the alternatives. You are doing nothing of that, but just imply that I may be subjective. Academic scientist may have other reasons to be biased of subjective: Counts of citations, grants, prices, awards, recognition, carreers ... Shall we all the time ask for all this? I think that this is impossible. Instead we should stand up if someone is clearly biased or wrong in his arguments and show which arguments are wrong and which alternatives exist. Let us argue on the subject, an not make nebulous imputations that somebody may have commercial or other intentions. Hence please argue where my CCL entry on the solvation enrgy in MOPAC was wrong. Reading it again and again, I cannot find a single statement in there which was scientifically or otherwise wrong. And please note, that there was no other answer to the question raised by Daniel. If I would not have answered there would have been no answer. Regards Andreas (P.S.: By the way I am not hiding at all my position. Every of my entries has my full affiliation in the e-mail buttom.) David A. Mannock dmannock^-^ualberta.ca schrieb: > > Sent to CCL by: "David A. Mannock" [dmannock---ualberta.ca] > Andreas, It was not my intention to offend or pour scorn on science or > scientists in industry. There is a thin dividing line between telling > someone how to solve a problem with software "X" and advertising > software which has those features that is available from your company. > I know that I see occasional update notices and bug fixes here which I > am sure are useful for the subscribers to this forum. I do not think > that the forum should be for academic users only, simply that users > with commercial interests should disclose those interests when > discussing their own product. Your listing of Cosmo resources in your > message to me is useful and I'm sure that others will agree with me on > this point. I do understand in this scientific age that it is > sometimes necessary for science and commerce to join hands, my concern > is that the forum will be used by too many people in this situation as > a means of advertising their product. My understanding is that this > was not the purpose of the forum, hence my comments. A simple > disclosure by all commercial subscribers to this list would clarify > the context of messages from those users. This was the purpose of the > message, nothing more. Davidhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > -- PD. Dr. Andreas Klamt CEO / Gescha"ftsfu"hrer COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt ~~ cosmologic.de web www.cosmologic.de HRA 20653 Landgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Landgericht Koeln, GF: Dr. Andreas Klamt From owner-chemistry@ccl.net Sat Oct 24 14:21:00 2009 From: "Serdar Badoglu sbadoglu]=[gazi.edu.tr" To: CCL Subject: CCL:G: BSx basis sets G03 Message-Id: <-40529-091024140410-10876-KfWDD30Xx/DNBQNADrfKhA(_)server.ccl.net> X-Original-From: "Serdar Badoglu" Date: Sat, 24 Oct 2009 14:04:06 -0400 Sent to CCL by: "Serdar Badoglu" [sbadoglu^-^gazi.edu.tr] Dear CCLers, I need to employ BS1, BS2, BS3, or BS4 basis set in Gaussian 03 for my calculations on metal complexation. Usual command entry gives syntax error. How can I overcome this problem? Thanks. Example command: # opt mp2/bs2 geom=connectivity From owner-chemistry@ccl.net Sat Oct 24 17:06:00 2009 From: "Daniel Glossman-Mitnik dglossman=gmail.com" To: CCL Subject: CCL:G: BSx basis sets G03 Message-Id: <-40530-091024165138-17689-irNF9CJ5flXG6+syao41SQ]=[server.ccl.net> X-Original-From: Daniel Glossman-Mitnik Content-Type: multipart/alternative; boundary=0015175d04bc82279a0476b46378 Date: Sat, 24 Oct 2009 14:44:02 -0600 MIME-Version: 1.0 Sent to CCL by: Daniel Glossman-Mitnik [dglossman*o*gmail.com] --0015175d04bc82279a0476b46378 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Serdar: If what you want is to use the basis sets included within the Complete Basi= s Seet model chemistry, then the keywords are cbsb1, cbsb2, cbsb3, and so om. Following your example, # opt mp2/cbsb2 geom=3Dconnectivity Hope this helps. Best regards. Daniel ***************************************************************************= ********************************** Dr. Daniel Glossman-Mitnik: Centro de Investigaci=C3=B3n en Materiales Avanzados, SC Grupo NANOCOSMOS - Simulaci=C3=B3n Computacional y Modelado Molecular de Nanomateriales Miguel de Cervantes 120 - Complejo Industrial Chihuahua - Chihuahua, Chih 31109, Mexico Phone: +52 614 4391151 Secretary/FAX: +52 614 4394852 Lab: +52 614 4394805 E-mail: daniel.glossman/./cimav.edu.mx dglossman/./gmail.com WWW: http://www.cimav.edu.mx/cv/daniel.glossman http://blogs.cimav.edu.mx/daniel.glossman ***************************************************************************= ********************************** 2009/10/24 Serdar Badoglu sbadoglu]=3D[gazi.edu.tr > > Sent to CCL by: "Serdar Badoglu" [sbadoglu^-^gazi.edu.tr] > Dear CCLers, > > I need to employ BS1, BS2, BS3, or BS4 basis set in Gaussian 03 for my > calculations on metal complexation. Usual command entry gives syntax erro= r. > How can I overcome this problem? Thanks. > > Example command: > > # opt mp2/bs2 geom=3Dconnectivity > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0015175d04bc82279a0476b46378 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Serdar:

If what you want is to use the basis sets included with= in the Complete Basis Seet model
chemistry, then the keywords are cbsb1,= cbsb2, cbsb3, and so om.

Following your example,

# opt mp2/c= bsb2 geom=3Dconnectivity
=C2=A0
Hope this helps.

Best regards.

Daniel


***************************************************************= **********************************************
Dr. Daniel Glossman-Mitni= k:
Centro de Investigaci=C3=B3n en Materiales Avanzados, SC
Grupo NANOCOSMO= S =C2=A0-=C2=A0 Simulaci=C3=B3n Computacional y Modelado Molecular de Nanom= ateriales
Miguel de Cervantes 120 - Complejo Industrial Chihuahua - Chih= uahua, Chih 31109, Mexico
Phone: +52 614 4391151 =C2=A0 =C2=A0 Secretary/FAX: +52 614 4394852 =C2=A0 = =C2=A0 Lab: +52 614 4394805
E-mail: =C2=A0daniel.glossman/./cimav.edu.mx =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0dglossman/./gmail.com WWW: =C2=A0http://ww= w.cimav.edu.mx/cv/daniel.glossman
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0http= ://blogs.cimav.edu.mx/daniel.glossman
***************************************************************************= **********************************


2009/10/24 Serdar Badoglu sbadoglu]=3D[<= a href=3D"http://gazi.edu.tr">gazi.edu.tr <owner-chemistry/./ccl.net><= br>

Sent to CCL by: "Serdar =C2=A0Badoglu" [sbadoglu^-^gazi.edu.tr]
Dear CCLers,

I need to employ BS1, BS2, BS3, or BS4 basis set in Gaussian 03 for my calc= ulations on metal complexation. Usual command entry gives syntax error. How= can I overcome this problem? Thanks.

Example command:

# opt mp2/bs2 geom=3Dconnectivity



-=3D This is automatically added to each message by the mailing script =3D-=
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