From owner-chemistry@ccl.net Mon Jun 13 06:48:00 2011 From: "jacques denis jacquedenis^^live.com" To: CCL Subject: CCL:G: Basis set for Al ans Si Message-Id: <-44884-110613061808-9038-0Nw9QLGqRAYulPekuBwhnw(-)server.ccl.net> X-Original-From: "jacques denis" Date: Mon, 13 Jun 2011 06:18:07 -0400 Sent to CCL by: "jacques denis" [jacquedenis ~~ live.com] Hello, I would like to make some optimization jobs in Gaussian 03 for a polymer containing Al Si O and H, I am looking for the best functional and basis set I could use for such atoms, Thanks for you help, J. Denis From owner-chemistry@ccl.net Mon Jun 13 08:06:00 2011 From: "priyanka goud priyankagoud8{:}gmail.com" To: CCL Subject: CCL: Calculating Solvated Molecule Excitation in Gaussian 09 Message-Id: <-44885-110613020506-27185-nBkAMdlhYIDR4+1e5eSIDQ__server.ccl.net> X-Original-From: priyanka goud Content-Type: multipart/alternative; boundary=90e6ba4fc1c01c807704a591b3cb Date: Mon, 13 Jun 2011 11:35:00 +0530 MIME-Version: 1.0 Sent to CCL by: priyanka goud [priyankagoud8]_[gmail.com] --90e6ba4fc1c01c807704a591b3cb Content-Type: text/plain; charset=ISO-8859-1 Dear Marcel Brautzsch, Just specify a one line blank space after the NonEq=Read and run again. --90e6ba4fc1c01c807704a591b3cb Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 RGVhciBNYXJjZWwgoEJyYXV0enNjaCw8YnI+oKCgoKCgIDxicj6goKCgoKCgoKCgoKCgoKCgoKCg oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKAgSnVzdCBzcGVjaWZ5IGEgb25lIGxpbmUgYmxhbmsgc3Bh Y2UgYWZ0ZXIgdGhlPGJyPk5vbkVxPVJlYWQgYW5kIHJ1biBhZ2Fpbi48YnI+PGJyPjxicj48YnI+ PGJyPgo= --90e6ba4fc1c01c807704a591b3cb-- From owner-chemistry@ccl.net Mon Jun 13 11:45:00 2011 From: "Roman Affentranger roman(a)douglasconnect.com" To: CCL Subject: CCL: OpenTox Online Tutorial Thursday, 16 June, 15:00: Build and Validate QSAR models with ToxCreate Message-Id: <-44886-110613101511-9731-Rg7AWE5wGrpbwAxLYO2/Jw%a%server.ccl.net> X-Original-From: Roman Affentranger Content-Type: multipart/alternative; boundary=bcaec548a4139099b604a5988b86 Date: Mon, 13 Jun 2011 16:15:01 +0200 MIME-Version: 1.0 Sent to CCL by: Roman Affentranger [roman=-=douglasconnect.com] --bcaec548a4139099b604a5988b86 Content-Type: text/plain; charset=ISO-8859-1 Dear All: We are happy to announce the next tutorial in the OpenTox series of online seminars and interactive tutorials on topics related to predictive toxicology. The tutorial will be held online, using a virtual conferencing system supporting desktop sharing and voice. The tutorials are part of the EU FP7 project OpenTox (www.opentox.org), which aims at developing an interoperable open source predictive toxicology framework which may be used as an enabling platform for the creation of predictive toxicology applications. The next tutorial will be held* Thursday, 16 June, at 15:00 CEST*, and illustrates how to build, validate and examine QSAR models with the OpenTox application ToxCreate, as well as how to make predictions using the created model. Participation in these online events involves no registration fee. To register for the seminar, visit http://www.surveymonkey.com/s/opentoxonline. Registrations for previous tutorials are still valid and will be included when sending further details. Best regards, Roman -- Dr. Roman Affentranger R&D Activity Coordinator Douglas Connect Baermeggenweg 14 4314 Zeiningen Switzerland --bcaec548a4139099b604a5988b86 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear All:

We are happy to announce the next tutorial in the Ope= nTox series of=20 online seminars and interactive tutorials on topics related to=20 predictive toxicology. The tutorial will be held online, using a virtual co= nferencing system supporting=20 desktop sharing and voice. The tutorials are part of the EU FP7 project=20 OpenTox (www.opentox.= org), which aims at developing an interoperable open source predictive=20 toxicology framework=A0which may be used as an enabling=A0platform for the= =20 creation of predictive toxicology applications.

The next tutorial will be held Thursday, 16 June, at 15:00 CES= T, and illustrates how to build, validate and examine QSAR models with the OpenTox application ToxCreate, as well as how to make predictions using the created model.

Participation in these online events involves no registration fee.
To register for the seminar, visit http://www.surveymonkey.com/s/opentoxonl= ine.
Registrations for previous tutorials are still valid and will be included w= hen sending further details.


Best regards,
Roman

--
Dr. Roman Affentranger
R&D Activity Coordinator
Douglas Co= nnect
Baermeggenweg 14
4314 Zeiningen
Switzerland
--bcaec548a4139099b604a5988b86-- From owner-chemistry@ccl.net Mon Jun 13 15:02:00 2011 From: "Ksenia Romanova ksenia248:gmail.com" To: CCL Subject: CCL: Matrix Message-Id: <-44887-110613145914-21910-LAhAkTaGtiJorC2TPz+fDQ]~[server.ccl.net> X-Original-From: "Ksenia Romanova" Date: Mon, 13 Jun 2011 14:59:13 -0400 Sent to CCL by: "Ksenia Romanova" [ksenia248__gmail.com] Dear All! I am trying to calculate the theoretical quantum yield and in the equations of energy transfer rates there are some matrixes like <3||C||3> or , where "J" is the angular momentum quantum number of the ion and "a" specifies the spectroscopic term. How to define these matrixes? May be they have standard value? And how to define the "a" value of the spectroscopic term? Thanks in advance. From owner-chemistry@ccl.net Mon Jun 13 16:39:00 2011 From: "Marcel Brautzsch marcel.brautzsch#student.uni-halle.de" To: CCL Subject: CCL: Calculating Solvated Molecule Excitation in Gaussian 09 Message-Id: <-44888-110613130805-10880-dUgs6+uhT+480Ayo76rvnA===server.ccl.net> X-Original-From: "Marcel Brautzsch" Date: Mon, 13 Jun 2011 13:08:04 -0400 Sent to CCL by: "Marcel Brautzsch" [marcel.brautzsch : student.uni-halle.de] Dear priyanka goud, There is a blank line in the end of the file, it was just cut off by this website. Any other suggestions out there? > "priyanka goud priyankagoud8{:}gmail.com" wrote: > > Sent to CCL by: priyanka goud [priyankagoud8]_[gmail.com] > --90e6ba4fc1c01c807704a591b3cb > Content-Type: text/plain; charset=ISO-8859-1 > > Dear Marcel Brautzsch, > > Just specify a one line blank > space after the > NonEq=Read and run again. > > --90e6ba4fc1c01c807704a591b3cb > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: base64 > > RGVhciBNYXJjZWwgoEJyYXV0enNjaCw8YnI+oKCgoKCgIDxicj6goKCgoKCgoKCgoKCgoKCgoKCg > oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKAgSnVzdCBzcGVjaWZ5IGEgb25lIGxpbmUgYmxhbmsgc3Bh > Y2UgYWZ0ZXIgdGhlPGJyPk5vbkVxPVJlYWQgYW5kIHJ1biBhZ2Fpbi48YnI+PGJyPjxicj48YnI+ > PGJyPgo= > --90e6ba4fc1c01c807704a591b3cb-- > >