From owner-chemistry@ccl.net Mon Jun 20 07:02:01 2011 From: "Roman Affentranger roman###douglasconnect.com" To: CCL Subject: CCL: OpenTox Online Tutorial Wednesday, 22 June, 15:00: Validate Your QSAR Model and Create a Report (for Advanced Users or Developers) Message-Id: <-44929-110620063517-16103-G2JX8K8FaARCqplpaRFCnw^-^server.ccl.net> X-Original-From: Roman Affentranger Content-Type: multipart/alternative; boundary=bcaec53f96157b3faa04a62249e4 Date: Mon, 20 Jun 2011 12:34:58 +0200 MIME-Version: 1.0 Sent to CCL by: Roman Affentranger [roman-,-douglasconnect.com] --bcaec53f96157b3faa04a62249e4 Content-Type: text/plain; charset=ISO-8859-1 Dear All: We will hold the next tutorial in the OpenTox series of online seminars and interactive tutorials on topics related to predictive toxicology this Wednesday, 22 June 2011, at 15:00 CEST. 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 topic of the tutorial of next* Wednesday, 22 June, at 15:00 CEST*, is "Validate Your QSAR Model and Create a Report (for Advanced Users or Developers)". Participants will learn how to use the validation services and explore the reporting facilities - including generating QMRF reports - via web forms. We will demonstrate how to effectively use the validation and reporting web services that are also acting behind the applications of ToxPredict and ToxCreate. Using web forms, we will contact the web services and validate a model or algorithm using a number of different approaches such as k-fold split, training-test-split, or bootstrapping. Furthermore, we will generate a QMRF report and visualize it using the QMRF Editor web start application. This tutorial is aimed at advanced users and developers who want to look behind the scenes. Requirements: - Datasets will be provided for the tutorial exercises. - Please download and install Java 6, with web start enabled ( http://www.oracle.com/technetwork/java/javase/downloads/index.html), if you do not have it already on your PC. - Optional (absolutly not required for the tutorial) is cURL ( http://curl.haxx.se/download.html), a command line tool for accessing the OpenTox API. On Windows, you have the options if installing cURL natively ( http://www.gknw.net/mirror/curl/win32/curl-7.21.1-devel-mingw32.zip), or - for more convenience - consider installing VMWare Player ( http://www.vmware.com/products/player/) and run a small Linux environment under Windows (http://www.maunz.de/opentox/dsl-4.1.zip; just double-click the dsl-4.1.vmx file). 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 --bcaec53f96157b3faa04a62249e4 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear All:

We will hold the next tutorial in the OpenTox series = of=20 online seminars and interactive tutorials on topics related to=20 predictive toxicology this Wednesday, 22 June 2011, at 15:00 CEST.

The tutorial will be held online, using a virtual conferencing system suppo= rting=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 topic of the tutorial of next Wednesday, 22 June, at 15:00 CEST, is "Validate Your QSAR Model and Create a Report (for Advanced Users = or Developers)". Participants will learn how to use the validation=20 services and explore the=20 reporting facilities - including generating QMRF reports - via web=20 forms. We will demonstrate how to effectively use the validation and=20 reporting=20 web services that are also acting behind the applications of ToxPredict=20 and ToxCreate. Using=20 web forms, we will contact the web services and validate a model or=20 algorithm using a number of different approaches such as k-fold split,=20 training-test-split, or bootstrapping. Furthermore, we will generate a=20 QMRF report and visualize it using the QMRF Editor web start=20 application. This tutorial is aimed at advanced users and developers=20 who want to look behind the scenes.

Requirements:
- Datasets will be provided for the tutorial exercises.
- Please download and install Java 6, with web start enabled=20 (http://www.oracle.com/technetwork/java/javase/downloads/index.html= ), if you do not have it already on your PC.
- Optional (absolutly not required for the tutorial) is cURL=20 (http://curl.haxx.se/download= .html), a command line tool for accessing the OpenTox API. On Windows, you have the options if installing cURL natively=20 (http://www.gknw.net/mirror/curl/win32/curl-7.21.1-devel-mingw32.zip),=20 or - for more convenience - consider installing=A0VMWare Player=20 (http://www.vmware.com/p= roducts/player/) and run a=A0small=20 Linux environment=A0under Windows=20 (http://www.maunz.de/op= entox/dsl-4.1.zip; just double-click the=20 dsl-4.1.vmx file).

Participation in these online events involves no registration fee.
To register for the seminar, visit http://www.surveymonkey.com/s/opentoxonli= ne.
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 Coo= rdinator
Douglas Connect
Baermeggenweg 14
4314 Zeiningen
Switze= rland
--bcaec53f96157b3faa04a62249e4-- From owner-chemistry@ccl.net Mon Jun 20 08:23:00 2011 From: "Abhisek Mishra mishralu#,#gmail.com" To: CCL Subject: CCL:G: DOS and Electronic band structure calculation using Gaussian 03/09 Message-Id: <-44930-110620063514-16058-Rg7AWE5wGrpbwAxLYO2/Jw]~[server.ccl.net> X-Original-From: "Abhisek Mishra" Date: Mon, 20 Jun 2011 06:35:11 -0400 Sent to CCL by: "Abhisek Mishra" [mishralu ~ gmail.com] Dear all, How can I plot electronic DOS(density-of-states) and Electronic band structure of some finite systems in G03/G09, what keywords I need to give for this?? and if I have to calculate these for polymeric systems what options I need to add for this. Any sample file for these calculations will be very useful for me to start. Thanks a lot in advance and best regards, Abhishek -------------- Dr. Abhishek K Mishra DST Fast Track Fellow, Theoretical Sciences Unit, JNCASR, Bangalore From owner-chemistry@ccl.net Mon Jun 20 08:58:00 2011 From: "Lukman Olawale Olasunkanmi walecomuk]*[yahoo.co.uk" To: CCL Subject: CCL: solvent effect using MOPAC Message-Id: <-44931-110620080913-14612-xiFyMKCToXs3CUpOIXFcjg||server.ccl.net> X-Original-From: "Lukman Olawale Olasunkanmi" Date: Mon, 20 Jun 2011 08:09:11 -0400 Sent to CCL by: "Lukman Olawale Olasunkanmi" [walecomuk+/-yahoo.co.uk] Hello everyone, Is it possible to consider solvent effect using MOPAC (PM6)? If possible, please, how can I do it. Otherwise, how can I consider solvent effect on the systems for which I have been running calculations in gas (default) phase? Thank you all in anticipation of your response. From owner-chemistry@ccl.net Mon Jun 20 09:52:00 2011 From: "Paolo Tosco paolo.tosco+/-unito.it" To: CCL Subject: CCL: Open3DQSAR 2.0 GPLv3 release Message-Id: <-44932-110620094946-10560-RhiWx0h4gQrQVRTQF06gcw-,-server.ccl.net> X-Original-From: "Paolo Tosco" Date: Mon, 20 Jun 2011 09:49:44 -0400 Sent to CCL by: "Paolo Tosco" [paolo.tosco]_[unito.it] Dear CCLers, Open3DQSAR 2.0 has been released under the terms of GPLv3: http://open3dqsar.org Open3DQSAR is an open-source software aimed at high-throughput generation and chemometric analysis of molecular interaction fields (MIFs). Open3DQSAR can generate steric potential, electron density and MM/QM electrostatic potential fields; furthermore, it can import GRID and CoMFA/CoMSIA MIFs. On these MIFs, Open3DQSAR performs fast, automated PLS chemometric analysis allowing to quickly generate and challenge the predictivity of many 3D-QSAR models using different training/test set combinations, superposition schemes, variable selection and data scrambling procedures, etc. High computational performance is attained through implementation of parallel algorithms for MIF generation, PLS model building and validation, variable selection. Open3DQSAR runs on all mainstream operating systems (Windows 32/64-bit, Linux 32/64-bit, Solaris x86 32/64-bit, Intel Mac OS X 32/64-bit). Open3DQSAR is available free of charge under the terms of GPLv3; for further information, visit http://open3dqsar.org Kind regards, Paolo Tosco Department of Drug Science and Technology Faculty of Pharmacy, University of Turin Via Pietro Giuria 9, 10125 Torino, Italy Thomas Balle Department of Medicinal Chemistry The Faculty of Pharmaceutical Sciences, University of Copenhagen, 2 Universitetsparken, 2100 Copenhagen, Denmark From owner-chemistry@ccl.net Mon Jun 20 11:17:00 2011 From: "Gustavo Laureano Coelho de Moura gustavo.moura|-|ufpe.br" To: CCL Subject: CCL: solvent effect using MOPAC Message-Id: <-44933-110620111114-22785-j8vfNZdFNQKVuSPJuCmdEw#server.ccl.net> X-Original-From: Gustavo Laureano Coelho de Moura Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8 Date: Mon, 20 Jun 2011 12:10:02 -0300 (BRT) MIME-Version: 1.0 Sent to CCL by: Gustavo Laureano Coelho de Moura [gustavo.moura:_:ufpe.br] Dear Lukman, In MOPAC you need to specify the dielectric constant using the keyword EPS=. This will activate a COSMO calculation. The following link migth be of help http://sparkle.pro.br/tutorial/solvent-effects Sincerely yours, Gustavo L.C. Moura ----- Mensagem original ----- De: "Lukman Olawale Olasunkanmi walecomuk]*[yahoo.co.uk" Para: "Gustavo L.C. Moura" Enviadas: Segunda-feira, 20 de Junho de 2011 9:09:11 Assunto: CCL: solvent effect using MOPAC Sent to CCL by: "Lukman Olawale Olasunkanmi" [walecomuk+/-yahoo.co.uk] Hello everyone, Is it possible to consider solvent effect using MOPAC (PM6)? If possible, please, how can I do it. Otherwise, how can I consider solvent effect on the systems for which I have been running calculations in gas (default) phase? Thank you all in anticipation of your response.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Jun 20 12:25:00 2011 From: "Egbert Zojer egbert.zojer^tugraz.at" To: CCL Subject: CCL: Dipole Moments in MP2 calculations using Gaussian Message-Id: <-44934-110620122243-20359-ojZZq22owTUzIYhYAgbHYQ . server.ccl.net> X-Original-From: "Egbert Zojer" Date: Mon, 20 Jun 2011 12:22:42 -0400 Sent to CCL by: "Egbert Zojer" [egbert.zojer!=!tugraz.at] Dear colleagues, I calculated the electric dipole moment of a molecule using HF and MP2. In the results section of the output, where the dipole moment is given in Debye, the values I get with the two different keywords are exactly ! the same (in spite of the fact that other observables are different). Considering that MP2 is second order perturbation theory, this result is a bit surprising to me. I have obtained this result also with different basis sets ! When I now check the entry in the archive section of the calculation, I can reproduce the above mentioned value in the HF calculation (i.e., considering the different orientations and converting the numbers from atomic units to Debye). In the MP2 case, the dipole moment in the archive section is by ca. 1 Debye larger. Does anyone know, (i) what is actually printed in the output part (i.e., the section right above the archive part of the file) that I get the same values in HF and MP2 and (ii) why the output and archive dipoles differ by ca 15% in the case of "my" MP2 calculation (not an orientation or unit conversion issue !) Please note: I do obtain the dipole entry in the archive section of the MP2 calculation only, when I run a "Polar" calculation. Thank you ! regards, Egbert Zojer From owner-chemistry@ccl.net Mon Jun 20 14:05:01 2011 From: "Masoud Nahali masoudnahali.:.gmail.com" To: CCL Subject: CCL:G: DOS and Electronic band structure calculation using Gaussian 03/09 Message-Id: <-44935-110620110835-21749-HuBKPxO1fsPz0lKbSEKmDg#,#server.ccl.net> X-Original-From: Masoud Nahali Content-Type: multipart/alternative; boundary=00032555523638cd7e04a6261b3c Date: Mon, 20 Jun 2011 08:08:22 -0700 MIME-Version: 1.0 Sent to CCL by: Masoud Nahali [masoudnahali:gmail.com] --00032555523638cd7e04a6261b3c Content-Type: text/plain; charset=ISO-8859-1 Dear Abhishek It is useful to have a look at GaussSum and AOMix software. I hope it helps. Best Wishes Masoud -------------- Masoud Nahali, Sharif University of Technology masoud.nahali,gmail.com; alum.sharif.edu/~m_nahali P Please don't print this e-mail unless you really need to. On Mon, Jun 20, 2011 at 3:35 AM, Abhisek Mishra mishralu#,#gmail.com < owner-chemistry,ccl.net> wrote: > > Sent to CCL by: "Abhisek Mishra" [mishralu ~ gmail.com] > Dear all, > > How can I plot electronic DOS(density-of-states) and Electronic band > structure > of some finite systems in G03/G09, what keywords I need to give for this?? > and > if I have to calculate these for polymeric systems what options I need to > add > for this. Any sample file for these calculations will be very useful for > me to > start. > > Thanks a lot in advance and best regards, > > Abhishek > -------------- > Dr. Abhishek K Mishra > DST Fast Track Fellow, > Theoretical Sciences Unit, JNCASR, Bangalore> > > > > --00032555523638cd7e04a6261b3c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Abhishek

It is useful to have a look at GaussSum and AOMix software. I hope it helps.


Best Wishes

=A0Masoud=



--------------
Masoud Nahali, Sharif Uni= versity of Technology

P=A0<= span style=3D"font-size:7.5pt;line-height:115%;color:green">Please don'= t print this e-mail unless you really=A0need to.




On Mon, Jun 20, 2011 at 3:35 AM, Abhisek= Mishra mishralu#,#gmail.com <owner-chemistry,ccl.net= > wrote:

Sent to CCL by: "Abhisek =A0Mishra" [mishralu ~ gmail.com]
Dear all,

How can I plot =A0electronic DOS(density-of-states) and Electronic band str= ucture
of some finite systems in G03/G09, what keywords I need to give for this?? = and
if I have to calculate these for polymeric systems what options I need to = =A0add
for this. =A0Any sample file for these calculations will be very useful for= me to
start.

Thanks a lot in advance and best regards,

Abhishek
--------------
Dr. Abhishek K Mishra
DST Fast Track Fellow,
Theoretical Sciences Unit, JNCASR, Bangalore



-=3D This is automatically added to each message by the mailing script =3D-=
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--00032555523638cd7e04a6261b3c-- From owner-chemistry@ccl.net Mon Jun 20 14:40:01 2011 From: "Masoud Nahali m_nahali a alum.sharif.edu" To: CCL Subject: CCL:G: DOS and Electronic band structure calculation using Gaussian 03/09 Message-Id: <-44936-110620111706-25495-Ci8DjKVIDYduKQerNn+ZkA,+,server.ccl.net> X-Original-From: Masoud Nahali Content-Type: multipart/alternative; boundary=000325555cc6a975f204a62639f8 Date: Mon, 20 Jun 2011 08:16:53 -0700 MIME-Version: 1.0 Sent to CCL by: Masoud Nahali [m_nahali_+_alum.sharif.edu] --000325555cc6a975f204a62639f8 Content-Type: text/plain; charset=ISO-8859-1 Dear Abhishek It is useful to have a look at GaussSum and AOMix software. I hope it helps. Best Wishes Masoud -------------- Masoud Nahali, Sharif University of Technology masoud.nahali(-)gmail.com; alum.sharif.edu/~m_nahali P Please don't print this e-mail unless you really need to. On Mon, Jun 20, 2011 at 3:35 AM, Abhisek Mishra mishralu#,#gmail.com < owner-chemistry(-)ccl.net> wrote: > > Sent to CCL by: "Abhisek Mishra" [mishralu ~ gmail.com] > Dear all, > > How can I plot electronic DOS(density-of-states) and Electronic band > structure > of some finite systems in G03/G09, what keywords I need to give for this?? > and > if I have to calculate these for polymeric systems what options I need to > add > for this. Any sample file for these calculations will be very useful for > me to > start. > > Thanks a lot in advance and best regards, > > Abhishek > -------------- > Dr. Abhishek K Mishra > DST Fast Track Fellow, > Theoretical Sciences Unit, JNCASR, Bangalore> > > > > --000325555cc6a975f204a62639f8 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Abhishek

It is useful to have a look at GaussSum and AOMix softw= are. I hope it helps.



<= span style=3D"font-family:'Comic Sans MS';font-size:12px;line-heigh= t:14px">

Best Wishes

=A0Masoud



--------------
Masoud Nahali, Sharif University of Technology
masoud.nahali(-)gmail.com; alum.sharif.edu/~m_nahali

P=A0Please don't print this e-mail = unless you really=A0need to.




On Mon, Jun 20, 2011 at 3:35 AM, Abhisek= Mishra mishralu#,#gmail.com <owner-chemistry(-)ccl.net= > wrote:

Sent to CCL by: "Abhisek =A0Mishra" [mishralu ~ gmail.com]
Dear all,

How can I plot =A0electronic DOS(density-of-states) and Electronic band str= ucture
of some finite systems in G03/G09, what keywords I need to give for this?? = and
if I have to calculate these for polymeric systems what options I need to = =A0add
for this. =A0Any sample file for these calculations will be very useful for= me to
start.

Thanks a lot in advance and best regards,

Abhishek
--------------
Dr. Abhishek K Mishra
DST Fast Track Fellow,
Theoretical Sciences Unit, JNCASR, Bangalore



-=3D This is automatically added to each message by the mailing script =3D-=
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Before posting, check wait time at: http://www.ccl.net

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Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
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--000325555cc6a975f204a62639f8-- From owner-chemistry@ccl.net Mon Jun 20 15:15:01 2011 From: "Neelima ranjitkar neelimaranjit---yahoo.com" To: CCL Subject: CCL: Options for electron transport Message-Id: <-44937-110620121206-12665-nUbWYbG+otBbgDgCvY8d+A#%#server.ccl.net> X-Original-From: "Neelima ranjitkar" Date: Mon, 20 Jun 2011 12:12:04 -0400 Sent to CCL by: "Neelima ranjitkar" [neelimaranjit*_*yahoo.com] We are doing simulations under gauss view.We have to calculate energies of different molecules. From owner-chemistry@ccl.net Mon Jun 20 17:09:00 2011 From: "rv solo rvsolo.() .gmail.com" To: CCL Subject: CCL:G: how to calculate the %contribution for HOMO & LUMO Message-Id: <-44938-110620161806-6798-KJOdXVkl4zqCQ5ozch2dxg() server.ccl.net> X-Original-From: "rv solo" Date: Mon, 20 Jun 2011 16:18:03 -0400 Sent to CCL by: "rv solo" [rvsolo###gmail.com] dear cclers.. i would like to calculate the % contribution for HOMO & LUMO from different fragments of a molecule from Gaussian output. Could any one suggest a free software and corresponding procedure to get the details like where we need to define a fragment, how to calculate etc., Thanks in advance. cheers, rvsolo From owner-chemistry@ccl.net Mon Jun 20 17:44:00 2011 From: "vijay solomon vijaysolomon_2005[*]yahoo.co.in" To: CCL Subject: CCL:G: how to calculate the %contribution for HOMO & LUMO Message-Id: <-44939-110620162218-9807-MpwXBd0KjV+GnmR/KE8sCw-#-server.ccl.net> X-Original-From: "vijay solomon" Date: Mon, 20 Jun 2011 16:22:17 -0400 Sent to CCL by: "vijay solomon" [vijaysolomon_2005=yahoo.co.in] dear cclers.. i would like to calculate the % contribution for HOMO & LUMO from different fragments of a molecule from Gaussian output. Could any one suggest a free software and corresponding procedure to get the details like where we need to define a fragment, how to calculate etc., Thanks in advance. cheers, vjsolo From owner-chemistry@ccl.net Mon Jun 20 18:18:01 2011 From: "Sai Duan duansai:-:gmail.com" To: CCL Subject: CCL: Dipole Moments in MP2 calculations using Gaussian Message-Id: <-44940-110620175517-9602-sA5rEy3tm3NHcv2v4dP91g__server.ccl.net> X-Original-From: Sai Duan Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 20 Jun 2011 23:55:02 +0200 MIME-Version: 1.0 Sent to CCL by: Sai Duan [duansai++gmail.com] On 06/20/2011 06:22 PM, Egbert Zojer egbert.zojer^tugraz.at wrote: > Sent to CCL by: "Egbert Zojer" [egbert.zojer!=!tugraz.at] > Dear colleagues, > > I calculated the electric dipole moment of a molecule using HF and MP2. In the results section of the output, where the dipole moment is given in Debye, the values I get with the two different keywords are exactly ! the same (in spite of the fact that other observables are different). Considering that MP2 is second order perturbation theory, this result is a bit surprising to me. I have obtained this result also with different basis sets ! When I now check the entry in the archive section of the calculation, I can reproduce the above mentioned value in the HF calculation (i.e., considering the different orientations and converting the numbers from atomic units to Debye). In the MP2 case, the dipole moment in the archive section is by ca. 1 Debye larger. > > Does anyone know, > (i) what is actually printed in the output part (i.e., the section right above the archive part of the file) that I get the same values in HF and MP2 > and (ii) why the output and archive dipoles differ by ca 15% in the case of "my" MP2 calculation (not an orientation or unit conversion issue !) > > Please note: I do obtain the dipole entry in the archive section of the MP2 calculation only, when I run a "Polar" calculation. Maybe the keyword "density" is your need. From owner-chemistry@ccl.net Mon Jun 20 18:53:00 2011 From: "sina rastegar sina_rastegar1979/a\yahoo.com" To: CCL Subject: CCL:G: how to calculate the %contribution for HOMO & LUMO Message-Id: <-44941-110620184738-15146-0NrimKqTNnRhLZi9CperXA . server.ccl.net> X-Original-From: sina rastegar Content-Type: multipart/alternative; boundary="0-1599562453-1308610048=:69671" Date: Mon, 20 Jun 2011 15:47:28 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: sina rastegar [sina_rastegar1979],[yahoo.com] --0-1599562453-1308610048=:69671 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear rvsolo you can easily view any calculation of NBO specially MO analysis with Chemi= ssian software which is 30-days free trial. =A0http://www.chemissian.com/ --- On Mon, 6/20/11, rv solo rvsolo.%.gmail.com w= rote: > From: rv solo rvsolo.%.gmail.com Subject: CCL:G: how to calculate the %contribution for HOMO & LUMO To: "Rastegar, Sina " Date: Monday, June 20, 2011, 4:18 PM Sent to CCL by: "rv=A0 solo" [rvsolo###gmail.com] dear cclers.. =A0 =A0 =A0 =A0 =A0 =A0=A0=A0i would like to calculate the % contribution f= or HOMO & LUMO from=20 different fragments of a=0A molecule from Gaussian output. Could any one su= ggest a=20 free software and corresponding procedure to get the details like where we = need=20 to define a fragment, how to calculate etc.,=20 Thanks in advance. cheers, rvsolo -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20If your mail bounces from=0A CCL with 5.7.1 error, check: =A0 =A0 =A0--0-1599562453-1308610048=:69671 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear rvsolo
you can easily view= any calculation of NBO specially MO analysis with Chemissian software whic= h is 30-days free trial.
 http://www.chemissian.com/

--- On = Mon, 6/20/11, rv solo rvsolo.%.gmail.com <owner-chemistry%ccl.net&= gt; wrote:

From: rv solo rvsolo.%.gmail.= com <owner-chemistry%ccl.net>
Subject: CCL:G: how to calculate the= %contribution for HOMO & LUMO
To: "Rastegar, Sina " <sin= a_rastegar1979%yahoo.com>
Date: Monday, June 20, 2011, 4:18 PM

Sent to CCL by: "rv  solo" [rvsolo= ###gmail.com]
dear cclers..

          &n= bsp;  i would like to calculate the % contribution for HOMO &= LUMO from
different fragments of a=0A molecule from Gaussian output. C= ould any one suggest a
free software and corresponding procedure to get= the details like where we need
to define a fragment, how to calculate = etc.,

Thanks in advance.

cheers,
rvsolo



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