From owner-chemistry@ccl.net Thu Sep 5 04:48:01 2013 From: "Elham Abdolhamidi flight.66.ab,,gmail.com" To: CCL Subject: CCL:G: Fermi level in Gaussian Message-Id: <-49148-130905044328-5284-dI/TWcPS7EK556KuJCIj9w,,server.ccl.net> X-Original-From: "Elham Abdolhamidi" Date: Thu, 5 Sep 2013 04:43:27 -0400 Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab+/-gmail.com] Dear Members; I wanted to know if Fermi energy level of a molecule can be calculated with Gaussian09. Thank you in advance Elham From owner-chemistry@ccl.net Thu Sep 5 12:13:00 2013 From: "Alex A. Granovsky gran-$-classic.chem.msu.su" To: CCL Subject: CCL: Announcement of the release of Firefly QC version 8.0.0 Message-Id: <-49149-130905094233-20472-sNJ1RYg7iYXabE68OhbORg#%#server.ccl.net> X-Original-From: "Alex A. Granovsky" Content-Type: multipart/alternative; boundary="----=_NextPart_000_3A39_01CEAA5F.3D01DB70" Date: Thu, 5 Sep 2013 17:42:06 +0400 MIME-Version: 1.0 Sent to CCL by: "Alex A. Granovsky" [gran=classic.chem.msu.su] This is a multi-part message in MIME format. ------=_NextPart_000_3A39_01CEAA5F.3D01DB70 Content-Type: text/plain; charset="utf-7" Content-Transfer-Encoding: quoted-printable Dear CClers, After about four years of constant development and testing, the official = Firefly QC package version 8.0.0 has been released to the public today, = September 5, 2013.=20 You can find more details on the Firefly Homepage: = http://classic.chem.msu.su/gran/firefly/index.html Enjoy Firefly+ACE- Kind regards Alex Granovsky,=20 Firefly Project ------=_NextPart_000_3A39_01CEAA5F.3D01DB70 Content-Type: text/html; charset="utf-7" Content-Transfer-Encoding: quoted-printable +ADw-HTML+AD4APA-HEAD+AD4APA-/HEAD+AD4- +ADw-BODY dir+AD0-ltr+AD4- +ADw-DIV dir+AD0-ltr+AD4- +ADw-DIV style+AD0AIg-FONT-FAMILY: 'Calibri'+ADs- COLOR: = +ACM-000000+ADs- FONT-SIZE: 12pt+ACIAPg- +ADw-P style+AD0AIg-LINE-HEIGHT: 13pt+ADs- MARGIN: 0cm 0cm 10pt+ACI- = class+AD0-MsoNormal+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4APA-FONT = style+AD0AIg-FONT-SIZE: 11pt+ACIAPg-Dear=20 CClers,+ADw-/FONT+AD4APA-/SPAN+AD4APA-/P+AD4- +ADw-P style+AD0AIg-LINE-HEIGHT: 13pt+ADs- MARGIN: 0cm 0cm 10pt+ACI- = class+AD0-MsoNormal+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4APA-FONT = style+AD0AIg-FONT-SIZE: 11pt+ACIAPg-After=20 about four years of constant development and testing, = t+ADw-/FONT+AD4APA-/SPAN+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4APA-FONT = style+AD0AIg-FONT-SIZE: 11pt+ACIAPg-he=20 official Firefly QC package version 8.0.0+ACY-nbsp+ADs- has been = released to the public=20 today, September 5, 2013. +ADw-/FONT+AD4APA-/SPAN+AD4APA-/P+AD4- +ADw-P style+AD0AIg-LINE-HEIGHT: 13pt+ADs- MARGIN: 0cm 0cm 10pt+ACI- = class+AD0-MsoNormal+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4APA-FONT = style+AD0AIg-FONT-SIZE: 11pt+ACIAPg-You=20 can find more details on the Firefly Homepage:+ACY-nbsp+ADs- = +ADw-/FONT+AD4APA-/SPAN+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4APA-A=20 href+AD0AIg-http://classic.chem.msu.su/gran/firefly/index.html+ACIAPg-htt= p://classic.chem.msu.su/gran/firefly/index.html+ADw-/A+AD4APA-/SPAN+AD4AP= A-/P+AD4- +ADw-P style+AD0AIg-LINE-HEIGHT: 13pt+ADs- MARGIN: 0cm 0cm 10pt+ACI- = class+AD0-MsoNormal+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4-Enjoy = Firefly+ACEAPA-/SPAN+AD4APA-/P+AD4- +ADw-P style+AD0AIg-LINE-HEIGHT: 13pt+ADs- MARGIN: 0cm 0cm 10pt+ACI- = class+AD0-MsoNormal+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4APA-FONT=20 style+AD0AIg-FONT-SIZE: = 11pt+ACIAPgA8-/FONT+AD4APA-/SPAN+AD4AJg-nbsp+ADsAPA-/P+AD4- +ADw-P style+AD0AIg-LINE-HEIGHT: 13pt+ADs- MARGIN: 0cm 0cm 10pt+ACI- = class+AD0-MsoNormal+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4APA-FONT = style+AD0AIg-FONT-SIZE: 11pt+ACIAPg-Kind=20 regards+ADw-/FONT+AD4APA-/SPAN+AD4APA-/P+AD4- +ADw-P style+AD0AIg-LINE-HEIGHT: 13pt+ADs- MARGIN: 0cm 0cm 10pt+ACI- = class+AD0-MsoNormal+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- = lang+AD0-EN-US+AD4APA-/SPAN+AD4APA-/P+AD4- +ADw-P style+AD0AIg-LINE-HEIGHT: 13pt+ADs- MARGIN: 0cm 0cm 10pt+ACI- = class+AD0-MsoNormal+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4APA-FONT = style+AD0AIg-FONT-SIZE: 11pt+ACIAPg-Alex=20 Granovsky, +ADw-/FONT+AD4APA-/SPAN+AD4APA-/P+AD4- +ADw-P style+AD0AIg-LINE-HEIGHT: 13pt+ADs- MARGIN: 0cm 0cm 10pt+ACI- = class+AD0-MsoNormal+AD4APA-SPAN=20 style+AD0AIg-mso-ansi-language: en-us+ACI- lang+AD0-EN-US+AD4APA-FONT=20 style+AD0AIg-FONT-SIZE: 11pt+ACIAPg-Firefly=20 Project+ADw-/FONT+AD4APA-/SPAN+AD4APA-/P+AD4APA-/DIV+AD4APA-/DIV+AD4APA-/= BODY+AD4APA-/HTML+AD4- ------=_NextPart_000_3A39_01CEAA5F.3D01DB70-- From owner-chemistry@ccl.net Thu Sep 5 18:49:00 2013 From: "Daniele Gianni daniele.gianni{=}gmail.com" To: CCL Subject: CCL: CfP: 4th International Workshop on Model-driven Approaches for Simulation Engineering part of the Symposium on Theory of Modeling and Simulation (SCS SpringSim 2014) Message-Id: <-49150-130905163537-22063-WU7lPJ0vdk0WrVVZbBebtg ~~ server.ccl.net> X-Original-From: Daniele Gianni Content-Type: multipart/alternative; boundary=089e0149ca3afd47b604e5a8dc9a Date: Thu, 5 Sep 2013 22:35:31 +0200 MIME-Version: 1.0 Sent to CCL by: Daniele Gianni [daniele.gianni||gmail.com] --089e0149ca3afd47b604e5a8dc9a Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable (Please accept our apologies if you receive multiple copies of this CFP) ################################################################# CALL FOR PAPERS 4th International Workshop on Model-driven Approaches for Simulation Engineering part of the Symposium on Theory of Modeling and Simulation (SCS SpringSim 2014) ################################################################# April 13-16, 2014, Tampa, FL (USA) http://www.sel.uniroma2.it/Mod4Sim14 ################################################################# # Papers Due: *** November 1, 2013 *** # Accepted papers will be published in the conference proceedings # and archived in the ACM Digital Library. ################################################################# The workshop aims to bring together experts in model-based, model-driven and software engineering with experts in simulation methods and simulation practitioners, with the objective to advance the state of the art in model-driven simulation engineering. Model-driven engineering approaches provide considerable advantages to software systems engineering activities through the provision of consistent and coherent models at different abstraction levels. As these models are in a machine readable form, model-driven engineering approaches can also support the exploitation of computing capabilities for model reuse, programming code generation, and model checking, for example. The definition of a simulation model, its software implementation and its execution platform form what is known as simulation engineering. As simulation systems are mainly based on software, these systems can similarly benefit from model-driven approaches to support automatic software generation, enhance software quality, and reduce costs, development effort and time-to-market. Similarly to systems and software engineering, simulation engineering can exploit the capabilities of model-driven approaches by increasing the abstraction level in simulation model specifications and by automating the derivation of simulator code. Further advantages can be gained by using modeling languages, such as UML and SysML =96 but not exclusively those. Fo= r example, modeling languages can be used for descriptive modeling (to describe the system to be simulated), for analytical modeling (to specify analytically the simulation of the same system), and for implementation modeling (to define the respective simulator). A partial list of topics of interest includes: * model-driven simulation engineering processes * requirements modeling for simulation * domain specific languages for modeling and simulation * model transformations for simulation model building * model transformations for simulation model implementation * model-driven engineering of distributed simulation systems * relationship between metamodeling standards (e.g., MOF, Ecore) and distributed simulation standards (e.g., HLA, DIS) * metamodels for simulation reuse and interoperability * model-driven technologies for different simulation paradigms (discrete event simulation, multi-agent simulation, sketch-based * simulation, etc.) * model-driven methods and tools for performance engineering of simulation systems * simulation tools for model-driven software performance engineering * model-driven technologies for simulation verification and validation * model-driven technologies for data collection and analysis * model-driven technologies for simulation visualization * Executable UML * Executable Architectures * SysML / Modelica integration * Simulation Model Portability and reuse * model-based systems verification and validation * simulation for model-based systems engineering To stimulate creativity, however, the workshop maintains a wider scope and welcomes contributions offering original perspectives on model-driven engineering of simulation systems. +++++++++++++++++++++++++++++++++++ On-Line Submissions and Publication +++++++++++++++++++++++++++++++++++ We invite paper submissions in three forms: 1. Full paper (max 8 pages), describing innovative research results. These papers are eligible for the best paper award and may be invited for an extended version in a special issue of the SCS SIMULATION journal. 2. Work-in-progress paper (max 6 pages), describing novel research ideas and promising work that have not yet been fully evaluated. 3. Short paper (max 6 pages), describing industrial and hands-on experience on any relevant area (i.e. military, government, space, etc.). All the papers must be submitted through the SCS conference management systems (http://www.softconf.com/scs/DEVS14/) and select the Mod4Sim track. The submissions must be in PDF format and conform to the SCS conference template (Word template is available at http://www.scs.org/upload/documents/templates/ConferenceSubmissionWORDTempl= ate.doc, guidelines are available at http://www.scs.org/PDFs/formattingkit.pdf). All the submitted papers must be original and not submitted else where. Submitted papers will be peer reviewed with respect to their quality, originality and relevance. The authors of the accepted papers must register in advance for inclusion of their paper in the conference proceedings. Authors of accepted papers will be invited to update their papers basing on the reviews, before providing the camera ready. All accepted papers will be included in the conference proceedings and archived in both the ACM Digital Library and IEEE Digital Library. Authors may contact the organizers for expression of interest and content appropriateness at any time. +++++++++++++++ Important Dates +++++++++++++++ * Submission Deadline: November 1, 2013 * Decision to paper authors: January 5, 2014 * Camera ready due: February 2, 2014 * Conference dates: April 13-16, 2014 (to be confirmed within the SpringSim schedule) ++++++++++++++++++++ Organizing Committee ++++++++++++++++++++ * Daniele Gianni =96 University Guglielmo Marconi, Italy * Arnaud Cuccuru =96 CEA/LIST, France +++++++++++++++++ Program Committee +++++++++++++++++ * Steffen Becker - University of Paderborn, Germany * Paolo Bocciarelli - University of Rome TorVergata, Italy * David Chen - University of Bordeaux I, France * Andrea D'Ambrogio - University of Rome TorVergata, Italy * Cristian Englert - Serco, The Netherlands * Huascar Espinoza - ESI-Tecnalia, Spain * Paul A. Fishwick - University of Florida, USA * Sebastien Gerard - CEA/LIST, France * Carlos Juiz - University of Balearic Islands, Spain * Cristiano Leorato - RHEA, The Netherlands * Steve McKeever - Uppsala University, Sweden * Halit Oguzt=FCz=FCn - Middle East Technical University, Turkey * Chris Paredis - Georgia Institute of Technology, USA * Nicolas Rouquette - NASA/JPL, USA * Volker Schaus - DLR, Germany * Sara Tucci - CEA/LIST, France * Andreas Tolk - SimIS, USA * Anthony Walsh - European Space Agency, Germany * Heming Zhang - Tsinghua University, China *** Contact Information *** Daniele Gianni and Arnaud Cuccuru (workshop co-chairs) Emails: danielegmail-mod4sim#,#yahoo.it and arnaud.cuccuru#,#cea.fr --089e0149ca3afd47b604e5a8dc9a Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable
(Please accept our apologies if you receive multiple = copies of this CFP)

##########################= #######################################
CALL FOR PAPERS

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04th Internationa= l Workshop on
=A0 =A0 =A0 =A0 Model-driven Approaches for Simulat= ion Engineering
=A0 =A0 part of the Symposium on Theory of Modeling and Simulation
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0(SCS SpringSim 2014) =A0=A0

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0
#################################################################

April 13-16, 2014, Tampa, FL (USA)

##########################################= #######################
# Papers Due: *** November 1, 2013 ***=A0
# Accepted papers = will be published in the conference proceedings
# and archived in= the ACM Digital Library.
#######################################= ##########################

The workshop aims to bring together experts in model-ba= sed, model-driven and software engineering with experts in simulation metho= ds and simulation practitioners, with the objective to advance the state of= the art in model-driven simulation engineering.=A0

Model-driven engineering approaches provide considerabl= e advantages to software systems engineering activities through the provisi= on of consistent and coherent models at different abstraction levels. As th= ese models are in a machine readable form, model-driven engineering approac= hes can also support the exploitation of computing capabilities for model r= euse, programming code generation, and model checking, for example.=A0

The definition of a simulation model, its software impl= ementation and its execution platform form what is known as simulation engi= neering. As simulation systems are mainly based on software, these systems = can similarly benefit from model-driven approaches to support automatic sof= tware generation, enhance software quality, and reduce costs, development e= ffort and time-to-market.=A0

Similarly to systems and software engineering, simulati= on engineering can exploit the capabilities of model-driven approaches by i= ncreasing the abstraction level in simulation model specifications and by a= utomating the derivation of simulator code. Further advantages can be gaine= d by using modeling languages, such as UML and SysML =96 but not exclusivel= y those. For example, modeling languages can be used for descriptive modeli= ng (to describe the system to be simulated), for analytical modeling (to sp= ecify analytically the simulation of the same system), and for implementati= on modeling (to define the respective simulator).=A0

A partial list of topics of interest includes:=A0
=

* model-driven simulation engineering processes=A0
* requirements modeling for simulation=A0
* domain specific= languages for modeling and simulation=A0
* model transformations for simulation model building=A0
* m= odel transformations for simulation model implementation=A0
* mod= el-driven engineering of distributed simulation systems=A0
* rela= tionship between metamodeling standards (e.g., MOF, Ecore) and distributed = simulation standards (e.g., HLA, DIS)=A0
* metamodels for simulation reuse and interoperability=A0
* = model-driven technologies for different simulation paradigms (discrete even= t simulation, multi-agent simulation, sketch-based * simulation, etc.)=A0
* model-driven methods and tools for performance engineering of simula= tion systems=A0
* simulation tools for model-driven software perf= ormance engineering=A0
* model-driven technologies for simulation= verification and validation=A0
* model-driven technologies for data collection and analysis=A0
<= div>* model-driven technologies for simulation visualization=A0
*= Executable UML=A0
* Executable Architectures=A0
* SysM= L / Modelica integration=A0
* Simulation Model Portability and reuse=A0
* model-based sy= stems verification and validation=A0
* simulation for model-based= systems engineering=A0

To stimulate creativity, h= owever, the workshop maintains a wider scope and welcomes contributions off= ering original perspectives on model-driven engineering of simulation syste= ms.=A0

+++++++++++++++++++++++++++++++++++
On-Line S= ubmissions and Publication
+++++++++++++++++++++++++++++++++++

We invite paper submissions in three forms:

1. Full paper (max 8 pages), describing innovative rese= arch results. These papers are eligible for the best paper award and may be= invited for an extended version in a special issue of the SCS SIMULATION j= ournal.
2. Work-in-progress paper (max 6 pages), describing novel research ide= as and promising work that have not yet been fully evaluated.
3. = Short paper (max 6 pages), describing industrial and hands-on experience on= any relevant area (i.e. military, government, space, etc.).

All the papers must be submitted through the SCS confer= ence management systems (ht= tp://www.softconf.com/scs/DEVS14/) and select the Mod4Sim track. The su= bmissions must be in PDF format and conform to the SCS conference template = (Word template is available at http://www.scs.org/uploa= d/documents/templates/ConferenceSubmissionWORDTemplate.doc , guidelines= are available at htt= p://www.scs.org/PDFs/formattingkit.pdf). All the submitted papers must = be original and not submitted else where. Submitted papers will be peer rev= iewed with respect to their quality, originality and relevance. The authors= of the accepted papers must register in advance for inclusion of their pap= er in the conference proceedings. Authors of accepted papers will be invite= d to update their papers basing on the reviews, before providing the camera= ready.

All accepted papers will be included in the conference = proceedings and archived in both the ACM Digital Library and IEEE Digital L= ibrary.=A0

Authors may contact the organizers for = expression of interest and content appropriateness at any time.=A0

+++++++++++++++
Important Dates
+++= ++++++++++++

=A0* Submission Deadline: November 1,= 2013
=A0* Decision to paper authors: January 5, 2014
= =A0* Camera ready due: February 2, 2014
=A0* Conference dates: April 13-16, 2014 (to be confirmed within the S= pringSim schedule)

++++++++++++++++++++
= Organizing Committee
++++++++++++++++++++

* Daniele Gianni =96 University Guglielmo Marconi, Italy
* Arnaud= Cuccuru =96 CEA/LIST, France =A0

++++++++++++++++= +
Program Committee
+++++++++++++++++

* Steffen Becker - University of Paderborn, Germany
* Paolo = Bocciarelli - University of Rome TorVergata, Italy
* David Chen -= University of Bordeaux I, France
* Andrea D'Ambrogio - Unive= rsity of Rome TorVergata, Italy
* Cristian Englert - Serco, The Netherlands
* Huascar Espino= za - ESI-Tecnalia, Spain
* Paul A. Fishwick - University of Flori= da, USA
* Sebastien Gerard - CEA/LIST, France
* Carlos = Juiz - University of Balearic Islands, Spain
* Cristiano Leorato - RHEA, The Netherlands
* Steve McKeever= - Uppsala University, Sweden
* Halit Oguzt=FCz=FCn - Middle East= Technical University, Turkey
* Chris Paredis - Georgia Institute= of Technology, USA
* Nicolas Rouquette - NASA/JPL, USA
* Volker Schaus - DLR, G= ermany
* Sara Tucci - CEA/LIST, France
* Andreas Tolk -= SimIS, USA
* Anthony Walsh - European Space Agency, Germany
* Heming Zhang - Tsinghua University, China

*= ** Contact Information ***
Daniele Gianni and Arnaud Cuccuru (wor= kshop co-chairs)

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