From owner-chemistry@ccl.net Tue Oct 27 00:06:00 2009 From: "TCCM Secretary beatriz.martin++uam.es" To: CCL Subject: CCL: Erasmus_Mundus_Schollarships_Master_on_Theoretical_Chemistry Message-Id: <-40540-091026131445-30205-VWKuqX6h0j14HwZeBT0pzw%x%server.ccl.net> X-Original-From: "TCCM Secretary" Date: Mon, 26 Oct 2009 13:14:41 -0400 Sent to CCL by: "TCCM Secretary" [beatriz.martin=uam.es] Dear Colleague, Our Master on Theoretical Chemistry and Computational Modelling (TCCM) (with Eurolabel Certificate No. EM0701) has been recognized as an Erasmus Mundus Master. This means that both European and non-European students can apply for scholarships to follow these Master studies. The scholarships, per year, for European students are 6000 + tuition + insurance For third country students the scholarship per year is 16000 + tuition + insurance Please note that no more than two students from the same country and only one from each institution can be awarded an Erasmus scholarship. Our Master (120 ECTS credits) is a two-year Master. All the information about the internal organization of the Master can be found in the web page of the Master: www.emtccm.org Deadline for schollarship appilications: For applicants coming from third countries*, December 31th, 2009 For applicants coming from countries of the European Union, April 30th, 2010 Should you have any question please contact the coordinator of the Master (Prof. Manuel Yez) at the following address: emtccm*o*uam.es *Third country is a country which is not a Member State of the European Union and which does not participate in the programme according to Article 9 of the Programme Decision. From owner-chemistry@ccl.net Tue Oct 27 07:16:01 2009 From: "Morad M El-Hendawy m80elhendawy.:.yahoo.com" To: CCL Subject: CCL:G: Explaination of some parts of Amber output implemented in G03/09 Message-Id: <-40541-091027071315-19916-9PcOrK2zyLmdHhbN1FNiHA(-)server.ccl.net> X-Original-From: "Morad M El-Hendawy" Date: Tue, 27 Oct 2009 07:13:11 -0400 Sent to CCL by: "Morad M El-Hendawy" [m80elhendawy%x%yahoo.com] Dear CLLers, Currently, I am investigated output of Amber implemented in G03. I found some parts in it are incomprehensible. This is some parts of output of Benzene molecule as a representative example: I= 1 IAn= 6 Valence=36. JB= 1 J= 2 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 6 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 3 J= 7 IAn= 1 IBT= 1 Dist= 1.10D+00 I= 2 IAn= 6 Valence=36. JB= 1 J= 3 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 8 IAn= 1 IBT= 1 Dist= 1.10D+00 JB= 3 J= 1 IAn= 6 IBT=12 Dist= 1.40D+00 I= 3 IAn= 6 Valence=36. JB= 1 J= 4 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 9 IAn= 1 IBT= 1 Dist= 1.10D+00 JB= 3 J= 2 IAn= 6 IBT=12 Dist= 1.39D+00 I= 4 IAn= 6 Valence=36. JB= 1 J= 5 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 10 IAn= 1 IBT= 1 Dist= 1.10D+00 JB= 3 J= 3 IAn= 6 IBT=12 Dist= 1.40D+00 I= 5 IAn= 6 Valence=36. JB= 1 J= 6 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 11 IAn= 1 IBT= 1 Dist= 1.10D+00 JB= 3 J= 4 IAn= 6 IBT=12 Dist= 1.39D+00 Atomic parameters: Center VDW 1 1.9080 0.0860000 2 1.9080 0.0860000 3 1.9080 0.0860000 4 1.9080 0.0860000 5 1.9080 0.0860000 6 1.9080 0.0860000 7 1.4590 0.0150000 8 1.4590 0.0150000 9 1.4590 0.0150000 10 1.4590 0.0150000 11 1.4590 0.0150000 12 1.4590 0.0150000 Molecular mechanics terms: NBDir3 1 0 0 HrmStr1 1- 2 469.00 1.4000 HrmStr1 1- 6 469.00 1.4000 HrmStr1 1- 7 367.00 1.0800 HrmStr1 2- 3 469.00 1.4000 HrmStr1 2- 8 367.00 1.0800 HrmStr1 3- 4 469.00 1.4000 HrmStr1 3- 9 367.00 1.0800 HrmStr1 4- 5 469.00 1.4000 HrmStr1 4-10 367.00 1.0800 HrmStr1 5- 6 469.00 1.4000 HrmStr1 5-11 367.00 1.0800 HrmStr1 6-12 367.00 1.0800 HrmBnd1 1- 2- 3 63.00 120.00 HrmBnd1 1- 2- 8 35.00 120.00 HrmBnd1 1- 6-12 35.00 120.00 HrmBnd1 1- 6- 5 63.00 120.00 HrmBnd1 2- 3- 4 63.00 120.00 HrmBnd1 2- 3- 9 35.00 120.00 HrmBnd1 2- 1- 6 63.00 120.00 HrmBnd1 2- 1- 7 35.00 120.00 HrmBnd1 3- 4- 5 63.00 120.00 HrmBnd1 3- 4-10 35.00 120.00 HrmBnd1 3- 2- 8 35.00 120.00 HrmBnd1 4- 5- 6 63.00 120.00 HrmBnd1 4- 5-11 35.00 120.00 HrmBnd1 4- 3- 9 35.00 120.00 HrmBnd1 5- 6-12 35.00 120.00 HrmBnd1 5- 4-10 35.00 120.00 HrmBnd1 6- 1- 7 35.00 120.00 HrmBnd1 6- 5-11 35.00 120.00 AmbTrs 6- 1- 2- 3 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 6- 1- 2- 8 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 7- 1- 2- 3 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 7- 1- 2- 8 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 2- 1- 6-12 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 2- 1- 6- 5 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 7- 1- 6-12 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 7- 1- 6- 5 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 8- 2- 3- 4 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 8- 2- 3- 9 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 1- 2- 3- 4 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 1- 2- 3- 9 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 9- 3- 4- 5 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 9- 3- 4-10 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 2- 3- 4- 5 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 2- 3- 4-10 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs10- 4- 5- 6 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs10- 4- 5-11 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 3- 4- 5- 6 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 3- 4- 5-11 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs11- 5- 6-12 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs11- 5- 6- 1 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 4- 5- 6-12 0 180 0 0 0.00 14.50 0.00 0.00 4.0 AmbTrs 4- 5- 6- 1 0 180 0 0 0.00 14.50 0.00 0.00 4.0 ImpTrs 2- 6- 1- 7 1.1 180.0 2.0 ImpTrs 8- 3- 2- 1 1.1 180.0 2.0 ImpTrs 9- 4- 3- 2 1.1 180.0 2.0 ImpTrs10- 5- 4- 3 1.1 180.0 2.0 ImpTrs11- 6- 5- 4 1.1 180.0 2.0 ImpTrs12- 1- 6- 5 1.1 180.0 2.0 NBPair 2- 1 3 1 0 0 -1.000 -1.000 NBPair 3- 1 3 1 0 0 -1.000 -1.000 NBPair 3- 2 3 1 0 0 -1.000 -1.000 NBPair 4- 1 3 1 0 0 -0.500 -0.167 NBPair 4- 2 3 1 0 0 -1.000 -1.000 NBPair 4- 3 3 1 0 0 -1.000 -1.000 NBPair 5- 1 3 1 0 0 -1.000 -1.000 NBPair 5- 2 3 1 0 0 -0.500 -0.167 NBPair 5- 3 3 1 0 0 -1.000 -1.000 NBPair 5- 4 3 1 0 0 -1.000 -1.000 NBPair 6- 1 3 1 0 0 -1.000 -1.000 NBPair 6- 2 3 1 0 0 -1.000 -1.000 NBPair 6- 3 3 1 0 0 -0.500 -0.167 NBPair 6- 4 3 1 0 0 -1.000 -1.000 NBPair 6- 5 3 1 0 0 -1.000 -1.000 NBPair 7- 1 3 1 0 0 -1.000 -1.000 NBPair 7- 2 3 1 0 0 -1.000 -1.000 NBPair 7- 3 3 1 0 0 -0.500 -0.167 NBPair 7- 5 3 1 0 0 -0.500 -0.167 NBPair 7- 6 3 1 0 0 -1.000 -1.000 NBPair 8- 1 3 1 0 0 -1.000 -1.000 NBPair 8- 2 3 1 0 0 -1.000 -1.000 NBPair 8- 3 3 1 0 0 -1.000 -1.000 NBPair 8- 4 3 1 0 0 -0.500 -0.167 NBPair 8- 6 3 1 0 0 -0.500 -0.167 NBPair 8- 7 3 1 0 0 -0.500 -0.167 NBPair 9- 1 3 1 0 0 -0.500 -0.167 NBPair 9- 2 3 1 0 0 -1.000 -1.000 NBPair 9- 3 3 1 0 0 -1.000 -1.000 NBPair 9- 4 3 1 0 0 -1.000 -1.000 NBPair 9- 5 3 1 0 0 -0.500 -0.167 NBPair 9- 8 3 1 0 0 -0.500 -0.167 NBPair10- 2 3 1 0 0 -0.500 -0.167 NBPair10- 3 3 1 0 0 -1.000 -1.000 NBPair10- 4 3 1 0 0 -1.000 -1.000 NBPair10- 5 3 1 0 0 -1.000 -1.000 NBPair10- 6 3 1 0 0 -0.500 -0.167 NBPair10- 9 3 1 0 0 -0.500 -0.167 NBPair11- 1 3 1 0 0 -0.500 -0.167 NBPair11- 3 3 1 0 0 -0.500 -0.167 NBPair11- 4 3 1 0 0 -1.000 -1.000 NBPair11- 5 3 1 0 0 -1.000 -1.000 NBPair11- 6 3 1 0 0 -1.000 -1.000 NBPair11-10 3 1 0 0 -0.500 -0.167 NBPair12- 1 3 1 0 0 -1.000 -1.000 NBPair12- 2 3 1 0 0 -0.500 -0.167 NBPair12- 4 3 1 0 0 -0.500 -0.167 NBPair12- 5 3 1 0 0 -1.000 -1.000 NBPair12- 6 3 1 0 0 -1.000 -1.000 NBPair12- 7 3 1 0 0 -0.500 -0.167 NBPair12-11 3 1 0 0 -0.500 -0.167 Actually, I read the G03 manual regarding this part, but it is not enough, so I would appreciate anyone give me clear answers. All what I need,is the meaning of every column. Therefore my questions in brief are: 1- I= 1 IAn= 6 Valence=36. JB= 1 J= 2 IAn= 6 IBT=12 Dist= 1.40D+00 2-Molecular mechanics terms: NBDir3 1 0 0 3-AmbTrs 6- 1- 2- 3 0 180 0 0 0.00 14.50 0.00 0.00 4.0 4-ImpTrs 2- 6- 1- 7 1.1 180.0 2.0 5-NBPair 2- 1 3 1 0 0 -1.000 -1.000 The detailed answers would be more appreciated. Thanks in advance Morad El-Hendawy Ireland From owner-chemistry@ccl.net Tue Oct 27 09:39:00 2009 From: "Rosa Weber rosa.weber,,scienomics.com" To: CCL Subject: CCL: Register for SciMeeting2009 - November 17 - 18th 2009, Paris |France Message-Id: <-40542-091027092616-9317-DLlIbQYtBjb3CmQ29WzH5w]![server.ccl.net> X-Original-From: "Rosa Weber" Content-Language: de Content-Type: multipart/alternative; boundary="----=_NextPart_000_0081_01CA570B.9CE2DA90" Date: Tue, 27 Oct 2009 13:44:30 +0100 MIME-Version: 1.0 Sent to CCL by: "Rosa Weber" [rosa.weber!=!scienomics.com] This is a multi-part message in MIME format. ------=_NextPart_000_0081_01CA570B.9CE2DA90 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Click here to register: http://www.scienomics.com/contact/webinar/scimeeting.php Click here for more information: http://www.scienomics.com/Events/Events_2009/index.php?Events=1714 Scope of the meeting: Scienomics is organizing a worldwide meeting in 2009, SciMeeting2009, which will be held in Paris, on the 17th - 18th of November 2009. This meeting will combine scientific presentations, user exchanges, training and consortium communications. Scienomics provides software that helps organizations to use simulation technology in their R&D activities as a tool for efficient product and process design and development. Topics * Energy * Chemical Engineering * Food and Packaging * Defense * Computational Chemistry in Applied Materials Research Dates to note Nov. 17 2009, SciMeeting2009 | User Group Nov. 18 2009, SciMeeting2009 | Training & Consortim Oct. 27 2009, Short abstracts publication on the scienomics website Oct. 30 2009, Free registration deadline More abstracts will be published soon. You can contact the organizing committee if you should have any question, comments or even registration issues at: Scienomics Im Spaehenfelde 51 44145, Dortmund Germany Phone: 0049 231 1358088 Fax: 0049 231 1385243 Email: events#%#scienomics.com For more information please visit us at http://www.scienomics.com Rosa Weber Support and Services, Scienomics Im Spaehenfelde 51 D - 44145 Dortmund, Germany Phone: + 49 231 135 8088 Fax: + 49 231 138 5243 Email: rosa.weber#%#scienomics.com http://www.scienomics.com This message and its attachments may contain confidential and proprietary information and are for the sole use of the intended recipients. If you are not the intended recipient, any use, copying, disclosure of this message or any action taken in reliance on information contained in it are prohibited. If you have received this message in error, please notify the sender immediately and delete the message. In any case the Company will not be bound by any statement or opinion contained in messages sent from its own network unless strictly inherent to Company's activity. ------=_NextPart_000_0081_01CA570B.9CE2DA90 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Register for SciMeeting2009 - November 17 - 18th 2009, Paris = |France

Click = here to = register: http://www.scienomics.com/contact/webinar/scimeeting.ph= p

Click here for = more information: http://www.scienomics.com/Events/Events_2009/index.php?= Events=3D1714

 

Scope of the = meeting:

Scienomics is = organizing a worldwide meeting in 2009, SciMeeting2009, which will be = held in Paris, on the 17th – 18th of November = 2009.

This meeting = will combine scientific presentations, user exchanges, training and = consortium communications.

Scienomics = provides software that helps organizations to use simulation technology = in their R&D activities as a tool for efficient product and process = design and development.

Topics

    * Energy

    * Chemical = Engineering

    * Food and = Packaging

    * Defense

    * Computational Chemistry in = Applied Materials Research

Dates to = note

Nov. 17 2009, = SciMeeting2009 | User Group

Nov. 18 2009, = SciMeeting2009 | Training & Consortim

Oct. 27 2009, = Short abstracts publication on the scienomics website

Oct. 30 2009, = Free registration deadline


More abstracts = will be published soon.

You can = contact the organizing committee if you should have any question, comments or even = registration issues at:

Scienomics

Im Spaehenfelde = 51

44145, = Dortmund

Germany

Phone: 0049 231 = 1358088

Fax: 0049 231 = 1385243

Email: = events#%#scienomics.com

For more = information please visit us at http://www.scienomics.com

Rosa Weber

Support and = Services, Scienomics

Im Spaehenfelde 51

D - 44145 = Dortmund, Germany

Phone: + 49 = 231 135 8088

Fax: + 49 231 138 5243

Email: = rosa.weber#%#scienomics.com

http://www.scienomics.com

This message = and its attachments may contain confidential and proprietary information = and are for the sole use of the intended recipients. If you are not the = intended recipient, any use, copying, disclosure of this message or any = action taken in reliance on information contained in it are prohibited. = If you have received this message in error, please notify the sender = immediately and delete the message. In any case the Company will not be = bound by any statement or opinion contained in messages sent from its = own network unless strictly inherent to Company's = activity.

------=_NextPart_000_0081_01CA570B.9CE2DA90-- From owner-chemistry@ccl.net Tue Oct 27 18:42:00 2009 From: "Diego Vicente Moreno Rodriguez dvmorenor-.-unal.edu.co" To: CCL Subject: CCL:G: GTO Integral Routine Message-Id: <-40543-091027154738-20560-r6xiknkCUhEj704ol+uRNA\a/server.ccl.net> X-Original-From: Diego Vicente Moreno Rodriguez Content-Type: multipart/alternative; boundary=000e0cd70c002bc1a60476efe093 Date: Tue, 27 Oct 2009 14:41:57 -0500 MIME-Version: 1.0 Sent to CCL by: Diego Vicente Moreno Rodriguez [dvmorenor|a|unal.edu.co] --000e0cd70c002bc1a60476efe093 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dr Gustavo, Virginia Tech develop libint. http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html - ___ ___ ___ /\ \ /\ \ /\ \ /::\ \ /::\ \ \:\ \ Diego Moreno /:/\:\__\\:\:\__\ /::\__\ \:\:\/__/ \::/ //:/\/__/ Grupo de Qu=EDmica Te=F3rica \::/ / /:/ //:/ / Universidad Nacional de Col. \/__/ \/__/ \/_/ 2009/10/23 Gustavo L.C. Moura gustavo.###.mercury.chem.pitt.edu < owner-chemistry###ccl.net> > > Sent to CCL by: "Gustavo L.C. Moura" [gustavo(_)mercury.chem.pitt.edu] > Dear CCL Readers, > I am looking for the Fortran 90 source codes of routines that > calculate molecular integrals over Gaussian type orbitals (GTOs). I need = to > be able to efficiently calculate the integrals with s, p, d and f GTOs. > I would appreciate receiving information on where I could find > available such routines. > Thank you very much in advance. > Sincerely yours, > Dr. Gustavo L.C. Moura > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000e0cd70c002bc1a60476efe093 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dr Gustavo,

Virginia Tech develop libint.

http://w= ww.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html
- =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 ___ =A0 =A0 ___ =A0 =A0 ___ =A0<= br style=3D"font-family: courier new,monospace;"> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0=A0 /\ =A0\ =A0 /\ =A0\ =A0 /\ =A0\ =A0
=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A0 /::\ =A0\ /::\ =A0\ =A0\:\ =A0\
Diego Moreno =A0 =A0 =A0 =A0 =A0 =A0 =A0 /:/\:\= __\\:\:\__\ /::\__\
=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 \:\:\/__/ \::/ =A0//:/\/__/
Grupo de Qu=EDmica Te=F3rica =A0=A0 \::/ =A0/ =A0/:/ = =A0//:/ /
Universidad Nacional de= Col. \/__/ =A0 \/__/ \/_/


2009/10/23 Gustavo L.C. Moura gustavo.###.= mercury.chem.pitt.edu <owner-chemistry###cc= l.net>

Sent to CCL by: "Gustavo L.C. Moura" [gustavo(_)mercury.chem.pitt.edu]
Dear CCL Readers,
=A0 =A0 =A0 =A0I am looking for the Fortran 90 source codes of routines th= at calculate molecular integrals over Gaussian type orbitals (GTOs). I need= to be able to efficiently calculate the integrals with s, p, d and f GTOs.=
=A0 =A0 =A0 =A0I would appreciate receiving information on where I could f= ind available such routines.
=A0 =A0 =A0 =A0Thank you very much in advance.
=A0 =A0 =A0 =A0Sincerely yours,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Dr. Gustavo= L.C. Moura



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY###ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST###ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--000e0cd70c002bc1a60476efe093--