From owner-chemistry@ccl.net Thu Jan 28 04:25:01 2010 From: "YZ Lan lyzhao##zjnu.cn" To: CCL Subject: CCL: How to get the integral from X-Original-From: "YZ Lan" Date: Thu, 28 Jan 2010 04:20:55 -0500 Sent to CCL by: "YZ Lan" [lyzhao~~zjnu.cn] Dear All, How to get the integral from I try to use the relationship of d(x2-y2) = (3/4)^1/2(d(x2)-d(y2)), but fail Who can give me some guides? Best regards Lan From owner-chemistry@ccl.net Thu Jan 28 05:13:00 2010 From: "Daniele Gianni daniele.gianni]^[gmail.com" To: CCL Subject: CCL: CfP: Workshop on Collaborative Modeling and Simulation (CoMetS) Message-Id: <-41123-100127180359-20917-pxGZmF0KtZr43cKDWa0zYQ-$-server.ccl.net> X-Original-From: Daniele Gianni Content-Type: multipart/alternative; boundary=000e0ce0d58ee0c18b047e2c892b Date: Wed, 27 Jan 2010 23:01:03 +0100 MIME-Version: 1.0 Sent to CCL by: Daniele Gianni [daniele.gianni()gmail.com] --000e0ce0d58ee0c18b047e2c892b Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable ################################################################# IEEE WETICE 2010 1st International Workshop on Collaborative Modeling and Simulation CALL FOR PAPERS ################################################################# June 28 - June 30, 2010, Larissa (Greece) * **http://www.sel.uniroma2.it/CoMetS10* ################################################################# # Papers Due: *** March 2, 2010 *** # Accepted papers will be published in the conference proceedings # by the IEEE Computer Society Press and indexed by EI. ################################################################# Modeling and Simulation (M&S) is increasingly becoming a central activity in the design of new systems and in the analysis of existing systems because it enables designers and researchers to investigate systems behavior through virtual representations. For this reason, M&S is gaining a primary role in many industrial and research fields, such as space, critical infrastructures, manufacturing, emergency management, biomedical systems and sustainable future. However, as the complexity of the investigated systems increases and the types of investigations widens, the cost of M&S activities increases because of the more complex models and of the communications among a wider number and variety of M&S stakeholders (e.g., sub-domain experts, simulator users, simulator engineers, and final system users). To address the increasing costs of M&S activities, collaborative technologies must be introduced to support these activities by fostering the sharing and reuse of models, by facilitating the communications among M&S stakeholders, and more generally by integrating processes, tools and platforms. Aside from seeking applications of collaborative technologies to M&S activities, the workshop seeks innovative contributions that deal with the application of M&S practices to the design of collaborative environments. These environments are continuously becoming more complex and therefore their design requires systematic approaches to meet the required quality of collaboration. This is important for two reasons: to reduce rework activities on the actual collaborative environment, and to maximize the productivity and the quality of the process the collaborative environment supports. M&S offers the methodologies and tools for such investigations and therefore it can be used to improve the quality of collaborative environments. A non-exhaustive list of hi-level topics includes: * collaborative environments for M&S * agent-based M&S * collaborative distributed simulation * net-centric M&S * web-based M&S * model sharing and reuse * model building and evaluation * modeling and simulation of business processes * modeling for collaboration * simulation-based performance evaluation of collaborative networks * model-driven simulation engineering * domain specific languages for the simulation of collaborative environments * domain specific languages for collaborative M&S To stimulate creativity, however, the workshop maintains a wider scope and invites interested researchers to present contributions that offer original perspectives on collaboration and M&S. +++++++++++++++++++++++++++++++++++ On-Line Submissions and Publication +++++++++++++++++++++++++++++++++++ CoMetS'10 intends to bring together researchers and practitioners to discuss key issues, approaches, open problems, innovative applications and trends in the workshop research area. Papers should contain original contributions not published or submitted elsewhere. Papers up to six pages (including figures, tables and references) can be submitted. Papers should follow the IEEE format, which is single spaced, two columns, 10 pt Times/Roman font. All submissions should be electronic (in PDF) and will be peer-reviewed by at least three program committee members. Full papers accepted for the workshop will be included in the proceedings, published by the IEEE Computer Society Press (IEEE approval pending). Note that at least one author from each accepted paper should register to attend WETICE 2010 to get the paper published in the proceedings. Authors may contact the organizers for expression of interests and content appropriateness at any time. Papers can be submitted in PDF format at the submission site (*http://www.easychair.org/conferences/?conf=3Dcomets10*), which is supported by the EasyChair conference management system. Please contact the workshop chairs (*comets10()easychair.org*) if you experience problems with the EasyChair Web site. +++++++++++++++ Important Dates +++++++++++++++ * Submission Deadline: March 2, 2010 * Decision to paper authors: April 2, 2010 * Final version of accepted papers due to IEEE: April 14, 2010 * Conference dates: June 28 - June 30, 2010 ++++++++++++++++++++ Organizing Committee ++++++++++++++++++++ * Andrea D'Ambrogio, University of Roma TorVergata, Italy * Daniele Gianni, European Space Agency, Netherlands * Joachim Fuchs, European Space Agency, Netherlands * Giuseppe Iazeolla, University of Roma TorVergata, Italy +++++++++++++++++ Program Committee +++++++++++++++++ * Michele Angelaccio, University of Roma TorVergata, Italy * Olivier Dalle, University of Nice Sophia Antipolis, CNRS & INRIA, France * Steve McKeever, University of Oxford, UK * Alessandra Pieroni, University of Roma TorVergata, Italy * Andrew Rice, University of Cambridge, UK * Jos=E9 L. Risco-Martin, Universidad Complutense de Madrid, Spain * Helena Szczerbicka, University of Hannover, Germany * Hans Vangheluwe, McGill University, Canada * Gabriel Wainer, Carleton University, Canada * J.Chris White, ViaSim Solutions, USA * Quirien Wijnands, European Space Agency, Netherlands * Heming Zhang, Tsinghua University, China *** Contact Information *** Andrea D'Ambrogio (workshop co-chair) Email: *dambro()info.uniroma2.it* --000e0ce0d58ee0c18b047e2c892b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
################= #################################################
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 IEEE WETICE 2010
=A0 =A0 =A0 =A0 =A01st International Workshop on
=A0 =A0 =A0Collaborative Modeling and Simulation
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 CALL FOR PAPERS
#################################################################

June 28 - June 30, 2010, Larissa (Greece)
http://www.sel.uniroma2= .it/CoMetS10

#################################################################
# Papers Due: *** March 2, 2010 ***
# Accepted papers will be published in the conference proceedings
# by the IEEE Computer Society Press and indexed by EI.
#################################################################

Modeling and Simulation (M&S) is increasingly becoming a central=
activity in the design of new systems and in the analysis of
existing systems because it enables designers and researchers to
investigate systems behavior through virtual representations. For
this reason, M&S is gaining a primary role in many industrial and
research fields, such as space, critical infrastructures,
manufacturing, emergency management, biomedical systems and
sustainable future. However, as the complexity of the
investigated systems increases and the types of investigations
widens, the cost of M&S activities increases because of the more=
complex models and of the communications among a wider number and
variety of M&S stakeholders (e.g., sub-domain experts, simulator=
users, simulator engineers, and final system users). To address
the increasing costs of M&S activities, collaborative
technologies must be introduced to support these activities by
fostering the sharing and reuse of models, by facilitating the
communications among M&S stakeholders, and more generally by
integrating processes, tools and platforms.

Aside from seeking applications of collaborative technologies to
M&S activities, the workshop seeks innovative contributions that=
deal with the application of M&S practices to the design of
collaborative environments. These environments are continuously
becoming more complex and therefore their design requires
systematic approaches to meet the required quality of
collaboration. This is important for two reasons: to reduce
rework activities on the actual collaborative environment, and to
maximize the productivity and the quality of the process the
collaborative environment supports. M&S offers the methodologies=
and tools for such investigations and therefore it can be used to
improve the quality of collaborative environments.

A non-exhaustive list of hi-level topics includes:

* collaborative environments for M&S
* agent-based M&S
* collaborative distributed simulation
* net-centric M&S
* web-based M&S
* model sharing and reuse=
* model building and evaluation
* modeling and simulation of business processes
* modeling for collaboration
* simulation-based performance evaluation of collaborative
=A0 networks
* model-driven simulation engineering
* domain specific languages for the simulation of collaborative
=A0 environments <= font size=3D"2" face=3D"Arial">
* domain specific languages for collaborative M&S

To stimulate creativity, however, the workshop maintains a wider
scope and invites interested researchers to present contributions
that offer original perspectives on collaboration and M&S.

+++++++++++++++++++++++++++++++++++
On-Line Submissions and Publication
+++++++++++++++++++++++++++++++++++

CoMetS'10 intends to bring together researchers and practitioners
to discuss key issues, approaches, open problems, innovative
applications and trends in the workshop research area.

Papers should contain original contributions not published or
submitted elsewhere. Papers up to six pages (including figures,
tables and references) can be submitted. Papers should follow the
IEEE format, which is single spaced, two columns, 10 pt
Times/Roman font. All submissions should be electronic (in PDF)
and will be peer-reviewed by at least three program committee
members.

Full papers accepted for the workshop will be included in the
proceedings, published by the IEEE Computer Society Press (IEEE
approval pending). Note that at least one author from each
accepted paper should register to attend WETICE 2010 to get the
paper published in the proceedings.

Authors may contact the organizers for expression of interests
and content appropriateness at any time. Papers can be submitted
in PDF format at the submission site
(http://w= ww.easychair.org/conferences/?conf=3Dcomets10), which is
supported by the EasyChair conference management system. Please
contact the workshop chairs (come= ts10()easychair.org) if you
experience problems with the EasyChair Web site.

+++++++++++++++
Important Dates
+++++++++++++++

* Submission Deadline: March 2, 2010
* Decision to paper authors: April 2, 2010
* Final version of accepted papers due to IEEE: April 14, 2010
* Conference dates: June 28 - June 30, 2010

++++++++++++++++++++
Organizing Committee
++++++++++++++++++++

* Andrea D'Ambrogio, University of Roma TorVergata, Italy
* Daniele Gianni, European Space Agency, Netherlands
* Joachim Fuchs, European Space Agency, Netherlands
* Giuseppe Iazeolla, University of Roma TorVergata, Italy

+++++++++++++++++ <= font size=3D"2" face=3D"Arial">
Program Committee <= font size=3D"2" face=3D"Arial">
+++++++++++++++++

* Michele Angelaccio, University of Roma TorVergata, Italy
* Olivier Dalle, University of Nice Sophia Antipolis, CNRS & INRIA, France
* Steve McKeever, University of Oxford, UK
* Alessandra Pieroni, University of Roma TorVergata, Italy
* Andrew Rice, University of Cambridge, UK
* Jos=E9 L. Risco-Martin, Universidad Complutense de Madrid, Spain<= font size=3D"3" face=3D"Times New Roman">
* Helena Szczerbicka, University of Hannover, Germany
* Hans Vangheluwe, McGill University, Canada
* Gabriel Wainer, Carleton University, Canada
* J.Chris White, ViaSim Solutions, USA
* Quirien Wijnands, European Space Agency, Netherlands
* Heming Zhang, Tsinghua University, China

*** Contact Information ***
Andrea D'Ambrogio (workshop co-chair)
Email: = dambro()info.uniroma2.it
=A0

--000e0ce0d58ee0c18b047e2c892b-- From owner-chemistry@ccl.net Thu Jan 28 08:50:00 2010 From: "Sai Duan duansai###gmail.com" To: CCL Subject: CCL: How to get the integral from X-Original-From: Sai Duan Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 28 Jan 2010 11:25:47 +0100 MIME-Version: 1.0 Sent to CCL by: Sai Duan [duansai#,#gmail.com] Dear YZ Lan: > How to get the integral from > > I try to use the relationship of d(x2-y2) = (3/4)^1/2(d(x2)-d(y2)), but fail > > Who can give me some guides? Do you notice that =1/3? So =3/4*(1+1-2*1/3)=1. Best regards. Sai Duan Theoretical Chemistry, Royal Institute of Technology Stockholm 10691, Sweden 01/28/2010 From owner-chemistry@ccl.net Thu Jan 28 10:31:00 2010 From: "YZ Lan lyzhao##zjnu.cn" To: CCL Subject: CCL: How to get the integral from X-Original-From: "YZ Lan" Date: Thu, 28 Jan 2010 10:29:18 -0500 Sent to CCL by: "YZ Lan" [lyzhao-*-zjnu.cn] Dear All, Dr, Duan, Thank you very much, and sorry for my confused expressions For d function, I want to calculate the molecular integral of five spherical harmonic function (dxy, dyz, dxz, d(x^2-y^2), dz^2 from that of six cartesian function (dxy, dxz, dyz, dx^2, dy^2, and dz^2). So, I think I need the relationship between (d(x^2-y^2) and dz^2) and (dx^2, dy^2, and dz^2) Best regards Lan In your mail: >From: "Sai Duan duansai###gmail.com" >Reply-To: "CCL Subscribers" >To: "Lan, Youzhao " >Subject: CCL: How to get the integral from Date:Thu, 28 Jan 2010 11:25:47 +0100 > > >Sent to CCL by: Sai Duan [duansai#,#gmail.com] >Dear YZ Lan: > >> How to get the integral from >> >> I try to use the relationship of d(x2-y2) = (3/4)^1/2(d(x2)-d(y2)), but fail >> >> Who can give me some guides? >Do you notice that =1/3? So > >=3/4*(1+1-2*1/3)=1. > > > > >Best regards. > >Sai Duan >Theoretical Chemistry, Royal Institute of Technology >Stockholm 10691, Sweden >01/28/2010 > From owner-chemistry@ccl.net Thu Jan 28 11:23:00 2010 From: "Kayla M Keller k.keller(~)sussex.ac.uk" To: CCL Subject: CCL:G: G03 orbital contributions Message-Id: <-41126-100128110540-25154-Meeuiruwx+L00SgORBgwGg^-^server.ccl.net> X-Original-From: "Kayla M Keller" Date: Thu, 28 Jan 2010 11:05:37 -0500 Sent to CCL by: "Kayla M Keller" [k.keller]_[sussex.ac.uk] All, Could someone please tell me how to get the percentage orbital contributions (i.e. orbital-by-orbital population analysis) from a Gaussian 03 output file (via software or otherwise). I understand that G09 can do it but we haven't upgraded yet. Many thanks, Kayla -- Kayla M. Keller Computational and Synthetic Inorganic Chemistry Turner Group Department of Chemistry University of Sussex Falmer Brighton BN1 9QJ UK k.keller-.-sussex.ac.uk "Computers are incredibly fast, accurate and stupid. Human beings are incredibly slow, inaccurate and brilliant. Together they are powerful beyond imagination." --Albert Einstein From owner-chemistry@ccl.net Thu Jan 28 11:55:00 2010 From: "Rajagopala Reddy seelam srgreddyseelam_._yahoo.co.in" To: CCL Subject: CCL: ADC(3) Program Message-Id: <-41127-100128074206-18293-kG5VhhWi3X2YezC8xLlChw||server.ccl.net> X-Original-From: Rajagopala Reddy seelam Content-Type: multipart/alternative; boundary="0-1052732937-1264678876=:80941" Date: Thu, 28 Jan 2010 17:11:16 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: Rajagopala Reddy seelam [srgreddyseelam],[yahoo.co.in] --0-1052732937-1264678876=:80941 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Thank you,Zork Zou zorkzou for your reply. =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=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 S.Rajagopala Reddy =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 Prof.Mahapatra lab =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=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 School of Chemistry =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=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= University of Hyderabad --- On Wed, 27/1/10, Zork Zou zorkzou{}gmail.com = wrote: > From: Zork Zou zorkzou{}gmail.com Subject: CCL: ADC(3) Program To: "Seelam, Rajagopal Reddy " Date: Wednesday, 27 January, 2010, 11:21 PM Dirac can do it. See http://wiki.chem.vu.nl/dirac/index.php/Manual:RELADC On Wed, Jan 27, 2010 at 12:54 AM, Rajagopala Reddy Seelam rajagopalaseelam]= _[gmail.com wrote: =0A =0ASent to CCL by: "Rajagopala Reddy Seelam" [rajagopalaseelam!=3D!gmail.co= m] =0ADear CCL Subscribers, =0A =0AI want to use ADC(3) Method to get Ionization potentials .Can you please= tell =0Ame in which Quantum Mechanical Software it was included. =0A =0AThank you =0A =0A=0A=0A=0A Your Mail works best with the New Yahoo Optimized IE8. Ge= t it NOW! http://downloads.yahoo.com/in/internetexplorer/ --0-1052732937-1264678876=:80941 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Thank you,Zork Zou zorkzou for your reply.
       &n= bsp;            = ;            &n= bsp;            = ;            &n= bsp;       S.Rajagopala Reddy
           &nbs= p;                     &n= bsp;                     =                      = ;   Prof.Mahapatra lab
        &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;                           School of Chemistry
 &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;              = ;                University of Hyde= rabad


--- On Wed, 27/1/10, Zork Zou zorkzou{}gmail.com <owner-= chemistry]|[ccl.net> wrote:

From: Zo= rk Zou zorkzou{}gmail.com <owner-chemistry]|[ccl.net>
Subject: CCL: = ADC(3) Program
To: "Seelam, Rajagopal Reddy " <srgreddyseelam= ]|[yahoo.co.in>
Date: Wednesday, 27 January, 2010, 11:21 PM

Dirac can do it. See

h= ttp://wiki.chem.vu.nl/dirac/index.php/Manual:RELADC


On Wed, Jan 27, 2010 at 12:54 AM, Rajagopala Reddy Seela= m rajagopalaseelam]_[gmail.com <owner-chemistry^_^ccl.net> w= rote:
=0A

=0ASen= t to CCL by: "Rajagopala Reddy Seelam" [rajagopalaseelam!=3D!gmail.com]
=0ADear= CCL Subscribers,
=0A
=0AI want to use ADC(3) Method to get Ionizatio= n potentials .Can you please tell
=0Ame in which Quantum Mechanical Soft= ware it was included.
=0A
=0AThank you
=0A
<= br>=0A

=0A=0A=0A=0A
=0AThe INTERNET now has a personality. YOURS! See your Yahoo! Homepage. --0-1052732937-1264678876=:80941-- From owner-chemistry@ccl.net Thu Jan 28 12:30:01 2010 From: "Sai Duan duansai||gmail.com" To: CCL Subject: CCL:G: How to get the integral from X-Original-From: Sai Duan Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 28 Jan 2010 18:01:24 +0100 MIME-Version: 1.0 Sent to CCL by: Sai Duan [duansai:-:gmail.com] YZ Lan lyzhao##zjnu.cn wrote: > Sent to CCL by: "YZ Lan" [lyzhao-*-zjnu.cn] > Dear All, > > Dr, Duan, Thank you very much, and sorry for my confused expressions > > For d function, I want to calculate the molecular integral of five spherical harmonic function (dxy, dyz, dxz, d(x^2-y^2), dz^2 from that of six cartesian function (dxy, dxz, dyz, dx^2, dy^2, and dz^2). So, I think I need the relationship between (d(x^2-y^2) and dz^2) and (dx^2, dy^2, and dz^2) > You should refer to the following literature: International Journal of Quantum Chemistry, Vol. 54, 83-87 (1995) In this paper, a general transformation between Cartesian Gaussian functions and spherical harmonic Gaussian functions was proposed. Furthermore, a specific relationship for low angular moment functions (l<=5) was also listed in a table. From owner-chemistry@ccl.net Thu Jan 28 13:30:01 2010 From: "Jimmy Stewart MrMOPAC:openmopac.net" To: CCL Subject: CCL: How to get the integral from X-Original-From: Jimmy Stewart Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Thu, 28 Jan 2010 10:45:41 -0700 Mime-Version: 1.0 Sent to CCL by: Jimmy Stewart [MrMOPAC],[openmopac.net] > > >For d function, I want to calculate the molecular integral of five >spherical harmonic function (dxy, dyz, dxz, d(x^2-y^2), dz^2 from that of >six cartesian function (dxy, dxz, dyz, dx^2, dy^2, and dz^2). So, I think >I need the relationship between (d(x^2-y^2) and dz^2) and (dx^2, dy^2, and >dz^2) Some notes on this might be of help. Please see: http://openmopac.net/manual/real_spherical_harmonics.html For complex harmonics, see: http://openmopac.net/manual/complex_spherical_harmonics.html and for "f" only: http://openmopac.net/manual/spherical_harmonic_relationships.html Jimmy ( ** ** ) .-----------------oOOo----(_)----oOOo--------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry | E-mail: MrMOPAC**OpenMOPAC.net | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | http://openmopac.net/ | | USA | SKYPE: Jimmy.Stewart2 GMT 1500 - 0200| | .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo.| | .-----------------------\ (----( )---------------------------------------. \_) ) / (_/ From owner-chemistry@ccl.net Thu Jan 28 15:29:00 2010 From: "Vincent Leroux vincent.leroux,+,loria.fr" To: CCL Subject: CCL: How to generate sequences with specific residues at the intravel Message-Id: <-41130-100128114050-13769-5GfBVh90R7Kp1Jnp6O+CIA|server.ccl.net> X-Original-From: Vincent Leroux Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 28 Jan 2010 17:05:43 +0100 MIME-Version: 1.0 Sent to CCL by: Vincent Leroux [vincent.leroux_-_loria.fr] Hi Mannan, This is childs play in any programming language, but are you sure that you will be able to do anything useful from a computational point of view with a list of 20^8 peptides? Vincent Mannan K malie_03+*+yahoo.co.in a écrit : > Sent to CCL by: "Mannan K" [malie_03:-:yahoo.co.in] > Hi, > I would like to generate all possible combination of aminoacid sequences for(XXCXXLXXPXX). > Is there any automated tool to generate this? > > Mannan > > > From owner-chemistry@ccl.net Thu Jan 28 16:04:00 2010 From: "Silvina Pellegrinet pellegrinet**iquir-conicet.gov.ar" To: CCL Subject: CCL: repulsive electronic interactions Message-Id: <-41131-100128142702-31265-o2LRqvua0b2E4Hx9jgDl1A]=[server.ccl.net> X-Original-From: "Silvina Pellegrinet" Date: Thu, 28 Jan 2010 14:26:56 -0500 Sent to CCL by: "Silvina Pellegrinet" [pellegrinet**iquir-conicet.gov.ar] Hi everyone I believe some structures I am studying have repulsive interactions between the lone pairs of two proximal oxygens. I have checked that there is a close contact between this two atoms (d 2.7 A) but I would like to analyse the electronic interactions between them in more detail. Does anyone know how to quantify a repulsive electronic interaction? Thanks! Regards, Silvina From owner-chemistry@ccl.net Thu Jan 28 16:39:01 2010 From: "Serge Gorelsky gorelsky]_[gmail.com" To: CCL Subject: CCL:G: G03 orbital contributions Message-Id: <-41132-100128121352-10254-3Bjxq7+2oPwdyOjhL1hcBA!^!server.ccl.net> X-Original-From: Serge Gorelsky Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8 Date: Thu, 28 Jan 2010 12:13:40 -0500 MIME-Version: 1.0 Sent to CCL by: Serge Gorelsky [gorelsky||gmail.com] AOMix software (http://www.sg-chem.net) can do this (and much more!) On Thu, Jan 28, 2010 at 11:05 AM, Kayla M Keller k.keller(~)sussex.ac.uk wrote: > > Sent to CCL by: "Kayla =C2=A0M Keller" [k.keller]_[sussex.ac.uk] > All, > > Could someone please tell me how to get the percentage orbital contributi= ons (i.e. orbital-by-orbital population analysis) from a Gaussian 03 output= file (via software or otherwise). I understand that G09 can do it but we h= aven't upgraded yet. > > Many thanks, > Kayla > > > -- > Kayla M. Keller > > Computational and Synthetic Inorganic Chemistry > > Turner Group > > Department of Chemistry > University of Sussex > Falmer > Brighton > BN1 9QJ > UK > > k.keller^^sussex.ac.uk > > "Computers are incredibly fast, accurate and stupid. =C2=A0Human beings a= re > incredibly slow, inaccurate and brilliant. =C2=A0Together they are powerf= ul > beyond imagination." > =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--Albert = Einstein > > > > -=3D This is automatically added to each message by the mailing script = =3D-> =C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =C2=A0 =C2=A0 =C2=A0http://www.ccl.net/chemistry/sub_unsub.shtml> =C2=A0 =C2=A0 =C2=A0http://www.ccl.net/spammers.txt> > > --=20 Best regards, Serge Gorelsky From owner-chemistry@ccl.net Thu Jan 28 17:16:01 2010 From: "David Gallagher gallagher.da+*+gmail.com" To: CCL Subject: CCL: Turbomole User Group Mtg - preliminary info Message-Id: <-41133-100128163759-17346-Rr4o5aWi4ZjsqLT0dVNTgw.@.server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_7729906==.ALT" Date: Thu, 28 Jan 2010 11:44:58 -0800 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da . gmail.com] --=====================_7729906==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Turbomole User Group (TUG) Meeting Preliminary announcement: Venue: San Francisco, Moscone Center (ACS meeting) Date: Tuesday 23rd March 2010 (early PM) Draft agenda: New 6.1 Turbomole Release Q&A session User submitted presentations For who?: Current users and anyone interested in learning more about Turbomole Fees: None (free) Registration: Registration required (name, institution, country) to dgallagher+*+CACheResearch.com Presenters: Please submit your abstract to dgallagher+*+CACheResearch.com (presentations should be 5 to 15 minutes) Further details will be posted as and when available at http://cacheresearch.com/aiche.html#training David Gallagher CAChe Research --=====================_7729906==.ALT Content-Type: text/html; charset="us-ascii" Turbomole User Group (TUG) Meeting

         Preliminary announcement:

Venue:           San Francisco, Moscone Center (ACS meeting)

Date:              Tuesday 23rd March 2010 (early PM)

Draft agenda:   New 6.1 Turbomole Release
                      Q&A session
                      User submitted presentations

For who?:        Current users and anyone interested in
                       learning more about Turbomole

Fees:              None (free)

Registration:    Registration required (name, institution, country)
                      to dgallagher+*+CACheResearch.com

Presenters:      Please submit your abstract
                       to dgallagher+*+CACheResearch.com
                       (presentations should be 5 to 15 minutes)

Further details will be posted as and when available at
http://cacheresearch.com/aiche.html#training

David Gallagher
CAChe Research --=====================_7729906==.ALT-- From owner-chemistry@ccl.net Thu Jan 28 20:04:00 2010 From: "Ghislain Deslongchamps ghislain+/-unb.ca" To: CCL Subject: CCL:G: localized MOs as tau bonds Message-Id: <-41134-100128143741-373-9gvB+HqdVaQcSl2ZX35r1Q^server.ccl.net> X-Original-From: Ghislain Deslongchamps Content-Type: multipart/alternative; boundary=Apple-Mail-9-780391778 Date: Thu, 28 Jan 2010 14:21:56 -0400 Mime-Version: 1.0 (Apple Message framework v1077) Sent to CCL by: Ghislain Deslongchamps [ghislain|,|unb.ca] --Apple-Mail-9-780391778 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi all, We are interested in studying some unsaturated organic structures from = the standpoint of 'bent bonds' (tau bonds) instead of the usual sigma/pi = bonds. Does anyone know if such MO localization can be modelled and = visualized in G03/G09? Can one, for instance, visualize the tau-star = MOs? Thank You, Ghislain Deslongchamps= --Apple-Mail-9-780391778 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Hi = all,

We are interested in studying some unsaturated = organic structures from the standpoint of 'bent bonds' (tau bonds) = instead of the usual sigma/pi bonds. Does anyone know if such MO = localization can be modelled and visualized in G03/G09? Can one, for = instance, visualize the tau-star MOs?

Thank = You,

To: CCL Subject: CCL:G: G03 orbital contributions Message-Id: <-41135-100128161309-30446-LiNnJljaR6JbBZf5SHWukg .. server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary=001636eee6536be309047e3f0a1a Date: Thu, 28 Jan 2010 15:05:29 -0500 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip=-=gmail.com] --001636eee6536be309047e3f0a1a Content-Type: text/plain; charset=ISO-8859-1 Hi, You can do a single pointhttps:// mail.google.com/mail/?shva=1#inbox/126767e7184ca9cc calculation with keywords *pop=full iop(3/33=1,3/36=-1) *the resultant output can ve analyzed with Gaussum. ( gausssum.sourceforge.net) Else you can use AOMIX (paid software) Reg. Dipankar On Thu, Jan 28, 2010 at 11:05 AM, Kayla M Keller k.keller(~)sussex.ac.uk < owner-chemistry{}ccl.net> wrote: > > Sent to CCL by: "Kayla M Keller" [k.keller]_[sussex.ac.uk] > All, > > Could someone please tell me how to get the percentage orbital > contributions (i.e. orbital-by-orbital population analysis) from a Gaussian > 03 output file (via software or otherwise). I understand that G09 can do it > but we haven't upgraded yet. > > Many thanks, > Kayla > > > -- > Kayla M. Keller > > Computational and Synthetic Inorganic Chemistry > > Turner Group > > Department of Chemistry > University of Sussex > Falmer > Brighton > BN1 9QJ > UK > > k.keller^^sussex.ac.uk > > "Computers are incredibly fast, accurate and stupid. Human beings are > incredibly slow, inaccurate and brilliant. Together they are powerful > beyond imagination." > --Albert Einstein> > > --001636eee6536be309047e3f0a1a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
You can do a single pointhttps://mail.google.com/mail/?shva=3D1#inbox/= 126767e7184ca9cc calculation with keywords
pop=3Dfull iop(3/33=3D1,3/36=3D-1)
the resultant output can ve analyzed with Gaussum. (gausssum.sourceforge.net)

E= lse you can use AOMIX (paid software)

Reg.
Dipankar

On Thu, Jan 28, 2010 at 11:05 AM, Kayla M Keller k.keller(~)sussex.ac.uk <owner-chemistry{}ccl.net> wrote:

Sent to CCL by: "Kayla =A0M Keller" [k.keller]_[sussex.ac.uk]
All,

Could someone please tell me how to get the percentage orbital contribution= s (i.e. orbital-by-orbital population analysis) from a Gaussian 03 output f= ile (via software or otherwise). I understand that G09 can do it but we hav= en't upgraded yet.

Many thanks,
Kayla


--
Kayla M. Keller

Computational and Synthetic Inorganic Chemistry

Turner Group

Department of Chemistry
University of Sussex
Falmer
Brighton
BN1 9QJ
UK

k.keller^^sussex.ac.uk

"Computers are incredibly fast, accurate and stupid. =A0Human beings a= re
incredibly slow, inaccurate and brilliant. =A0Together they are powerful beyond imagination."
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0--Albert Einstein



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--001636eee6536be309047e3f0a1a-- From owner-chemistry@ccl.net Thu Jan 28 23:53:01 2010 From: "l l leonids26*gmail.com" To: CCL Subject: CCL:G: G03 orbital contributions Message-Id: <-41136-100128172823-11627-d5/6i4Hijc1UnMcm/dezAw**server.ccl.net> X-Original-From: l l Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 29 Jan 2010 00:58:21 +0300 MIME-Version: 1.0 Sent to CCL by: l l [leonids26\a/gmail.com] > Sent to CCL by: "Kayla =A0M Keller" [k.keller]_[sussex.ac.uk] > Could someone please tell me how to get the percentage orbital contributi= ons (i.e. orbital-by-orbital population analysis) from a Gaussian 03 output= file (via software or otherwise). I understand >that G09 can do it but we = haven't upgraded yet. Chemissian program can calculate atomic contributions to molecular orbitals= . It is also possible to use different filters to select AOs (e.g. only AOs of one atom, or only "dxy" AOs etc). There are some notes about it at the pages: http://www.chemissian.com/contribsmo http://www.chemissian.com/ch170 Chemissian also can display contribution from molecular fragments directly on the molecular orbital energy level diagram: http://www.chemissian.com/contribsonmos Best wishes. > Many thanks, > Kayla > > > -- > Kayla M. Keller > > Computational and Synthetic Inorganic Chemistry > > Turner Group > > Department of Chemistry > University of Sussex > Falmer > Brighton > BN1 9QJ > UK > > k.keller^^sussex.ac.uk > > "Computers are incredibly fast, accurate and stupid. =A0Human beings are > incredibly slow, inaccurate and brilliant. =A0Together they are powerful > beyond imagination." > =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0--Albert Einstein > > > > -=3D This is automatically added to each message by the mailing script = =3D-> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml> =A0 =A0 =A0http://www.ccl.net/spammers.txt> > >