From owner-chemistry@ccl.net Thu May 6 00:31:00 2010 From: "Joaquin Barroso Flores joaco_barroso-x-yahoo.com" To: CCL Subject: CCL:G: GROMACS Message-Id: <-41802-100505185030-4471-tg5YG542XPFpq0EYTT4AdQ!^!server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="0-1817484262-1273099820=:83656" Date: Wed, 5 May 2010 15:50:20 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso-*-yahoo.com] --0-1817484262-1273099820=:83656 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hola Claudia=0A=0A=0AYou may want to try OpenBabel to have this done. You c= an also=A0use a visualization=A0program such as=A0Gaussview=A0to open the .= out file and then save it as a .pdb I havent done this myself so I=A0don't = know which programs are suitable for this task but=A0I think if you have ac= cess to other programs such as hyperchem or spartan you might open the file= in one format=A0and then save it in another.=0A=0ACheers=0A=A0=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0AJoa= quin Barroso-Flores, Ph. D.=0AFacultatea de Chimie, Universitatea Babes-Bol= yai=0ACluj-Napoca, Romania =0A=0A=0A-> http://joaquinbarroso.com=0A-> http:= //joaquinbarroso.wordpress.com=0A=0A=0Ajoaquinbarroso''a''chem.ubbcluj.ro= =0Ajoaquin.barroso''a''gmail.com =0A=0A=0A"Blogastronom=EDa": http://joaqui= nbarroso.blogspot.com =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =0A=0A=0A=0A=0A__________________________= ______=0ADe: Claudia -------------------------- Escobar iqclaudia_428()hotm= ail.com =0APara: "Flores, Joaquin Barroso = " =0AEnviado: mi=E9rcoles, 5 de mayo, 2010 17:31:5= 6=0AAsunto: CCL:G: GROMACS=0A=0A=0ASent to CCL by: "Claudia=A0 ------------= -------------- Escobar" [iqclaudia_428#%#hotmail.com]=0ADear all=0AI am wor= king with the GROMACS program for molecular dynamics and the questions are:= =0A1) Its possible to convert an extension .Out (Gaussian) to .Pdb?=0A2) I = try to do it but the program indicate the following error=0Asource code fil= e :.../../../../ src / gmxlib / futil.c, line 332=0Afile input / output err= or=0AThank you very much=0AClaudia Escobar=0A=0A=0A=0A-=3D This is automati= cally added to each message by the mailing script =3D-=0ATo recover the ema= il address of the author of the message, please change=0Athe strange charac= ters on the top line to the -,- sign. You can also=0Alook up the X-Original-F= rom: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY-,-ccl.net= or use:=0A=A0 =A0 =A0=0A= =0A=0A=A0 =A0 =A0==0A=0ASubscribe/Unsubscribe= : =0A=A0 =A0 =A0=0A=0ABefore p= osting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.net= /jobs =0AConferences: http://server.ccl.net/chemistry/announcements/confere= nces/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index.sh= tml=0A=0A=0A=A0 =A0 = =A0=0A=0ARTFI: http://www.ccl.net/chemistry= /aboutccl/instructions/=0A=0A=0A --0-1817484262-1273099820=:83656 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A
Hola Claudia
=0A
=0A
= =0A
=0A
=0A
 
=0A
You may want to try O= penBabel to have this done. You can also use a visualization prog= ram such as Gaussview to open the .out file and then save it as a= .pdb I havent done this myself so I don't know which programs are sui= table for this task but I think if you have access to other programs s= uch as hyperchem or spartan you might open the file in one format and = then save it in another.
=0A
 
=0A
Cheers
 <= /DIV>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D
Joaquin Barroso-Flores, Ph. D.
Facultatea de Chimie, Uni= versitatea Babes-Bolyai
Cluj-Napoca, Romania =0A


=0A-> http://joaquinbarroso.com
-> http://joaquinbarroso.wordpress= .com


=0A
joaquinbarroso''a''chem.ubbcluj.ro
joaquin.bar= roso''a''gmail.com


=0A
"Blogastronom=EDa": http://joaquin= barroso.blogspot.com
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =0A

=0A

=0A=0A
=0ADe: Claudia -------------------------- Escobar iqclaudia_4= 28()hotmail.com <owner-chemistry-,-ccl.net>
Para: "Flores, Joaquin Barroso " <joaco_= barroso-,-yahoo.com>
Enviado: mi=E9rcoles, 5 de mayo, 2010 17:31:56
Asunto: CCL:G: GROMACS


Sent to CCL b= y: "Claudia  -------------------------- Escobar" [iqclaudia_428#%#hotm= ail.com]
Dear all
I am working with the GROMACS program for molecular= dynamics and the questions are:
1) Its possible to convert an extension= .Out (Gaussian) to .Pdb?
2) I try to do it but the program indicate the= following error
source code file :.../../../../ src / gmxlib / futil.c,= line 332
file input / output error
Thank you very much
Claudia Es= cobar



-=3D This is automatically added to each message by the mailing script =3D-
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=0A=0A=0A=0A   --0-1817484262-1273099820=:83656-- From owner-chemistry@ccl.net Thu May 6 02:29:00 2010 From: "Comp Chem Group compchemgroup1||gmail.com" To: CCL Subject: CCL: Validity of mixed basis set for calcaulating the thermodynamics Message-Id: <-41803-100506022810-21483-chjIumZ7QNyLJ1SK6RPr/g]_[server.ccl.net> X-Original-From: "Comp Chem Group " Date: Thu, 6 May 2010 02:28:09 -0400 Sent to CCL by: "Comp Chem Group " [compchemgroup1\a/gmail.com] Dear CClers, I used two methods for calculating the thermodynamic parameters for Co, Ni, Cu and Zn-complexes; the first one is B3LYP/6-113G(d,p). The second one is two steps: (i)Geometry optimization then frequecy calculation using B3LYP/mixed basis set (LanL2DZ(f) for matal and 6-31g(d) for C,N,O and H atoms). (ii) Single point calculation using B3LYP/TZVP in order to refine the energy of the system. To calculate for example delta E, I use the following equation Delta E = (Energy usin [TZVP]+ correction using [mixed basis set])product -(Energy usin [TZVP]+ correction using [mixed basis set])Reactants. The trend of binding energies of this series is different from the first method and the second one. My question, do you think the used second method for calculation the thermodynamic parameters is valid??? Regards, CCG1 From owner-chemistry@ccl.net Thu May 6 09:39:00 2010 From: "Maria Mirto maria.mirto ~ unisalento.it" To: CCL Subject: CCL: CFP: CBMS2010 - Special Track (ST-04) on HealthGrid & Cloud Computing Message-Id: <-41804-100506035728-19846-WrbFEJdcNKR4zhkWnAt2bw(_)server.ccl.net> X-Original-From: Maria Mirto Content-Type: multipart/alternative; boundary=Apple-Mail-50-617040197 Date: Thu, 6 May 2010 09:04:59 +0200 Mime-Version: 1.0 (Apple Message framework v1075.2) Sent to CCL by: Maria Mirto [maria.mirto/a\unisalento.it] --Apple-Mail-50-617040197 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252; format=flowed; delsp=yes --- Apology for multiple posting --- =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D 23rd IEEE International Symposium on COMPUTER-BASED MEDICAL SYSTEMS Perth, Australia, 12-15 October 2010 4th Special Track on HealthGrid & Cloud Computing http://sara.unisalento.it/cbms2010/ =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D * * * CALL FOR PAPERS - Deadline June 17, 2010 * * * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D One of the biggest challenges in HealthCare is the integration and =20 analysis of disparate data coming, for instance, from genomics and =20 proteomics experiments, as well as from clinical investigations (e.g. =20= medical images and electronic patient records) in order to discover =20 correlations among clinical data and genetic assessment. Many computer tools, methods and platforms for the seamless =20 integration of biomedical data and bioinformatics tools are already =20 available and these need large computing power in areas such as: =B7 The medical image processing community that is facing a growing = =20 need to analyze 2D, 3D and 4D images in order to realistically =20 simulate medical treatments or surgery (radiotherapy, plastic surgery, =20= etc.), and to develop computer aided surgery; =B7 Integration of results and easy access by physicians to all of =20= their patients=92 medical data anytime, anywhere. There is a tremendous potential for end-users in many fields of =20 science, such as Bioinformatics and Biomedicine, to routinely conduct =20= large scale computations on distributed resources by using a =20 combination of the following technologies: =B7 Distributed middleware for connecting data/cluster computing =20= centers: this includes Grid computing middleware for user=92s =20 authentication and accounting, remote job submission, resource =20 scheduling/reservation, and data management; =B7 Virtualization technologies capable of providing on demand =20 application-specific execution environments: this involves a style of =20= computing, Cloud Computing, in which on-demand resources are provided =20= as a service over the Internet. HealthGrid is an environment that allows sharing of resources, in =20 which heterogeneous and dispersed health data as well as applications =20= can be accessed by all users as a tailored information providing =20 system according to their authorization. However, several issues such =20= as security and management of privacy data represent one of the =20 biggest obstacles to adopt Grid technology as health IT. Cloud computing is emerging as a model for enabling convenient, on =20 demand network access to a shared pool of configurable resources that =20= can be rapidly provisioned and released with minimal management effort =20= or service provider interaction. Cloud computing poses obvious challenges and opportunities for public =20= health informatics. Among the challenges there will be an escalation =20 of the need for secure communications and storage especially when =20 public health data is collected and transmitted using non-healthcare =20 infrastructure. The main goal of the track is to exchange ideas and results related to =20= on going grid and cloud computing research in HealthCare, with a look =20= toward Biomedicine and Bionformatics, focusing on different aspects of =20= middleware, technologies and applications. Topics of Interest The topics of interest will include but will be not limited to: * Grid Computing Infrastructures, Middleware and Tools for =20 Biomedicine and Bioinformatics; * Cloud infrastructures: advances and evaluation of =20 virtualization technologies; * Medical data and metadata management; * Security in HealthGrid and Cloud; * Semantic aspects in Grid and Cloud for Biomedical Data; * Grid/cloud applications: Service and/or algorithm design and =20 implementation applicable to health applications; * Best practices related to solving large-scale problems on grid/=20= cloud infrastructures; * Parallel applications on grid/cloud infrastructures: theory and =20= practice, programming models, intercluster communications, remote =20 execution; * Workflow Management Systems targeting HealthGrid and Cloud =20 applications; * Scientific gateways and user environments targeting HealthGrid =20= and Cloud applications; * Grid-based Visualization of Biomedical Data; * Integration of HealthGrid and Cloud Applications into Clinical =20= Practice. Important Dates Submission deadline for regular papers: 17 Jun 2010 Notification of acceptation: 2 Aug 2010 Final camera ready due: 2 Sep 2010 Author registration: 2 Sep 2010 Workshop Chairs * Maria Mirto - Euro-Mediterranean Centre for Climate Change & Univ. =20 of Salento - Italy * Giovanni Aloisio - Euro-Mediterranean Centre for Climate Change, =20 Univ. of Salento & SPACI =96 Italy * Almerico Murli, University of Naples, Italy * Tony Solomonides, Univ. of the West of England, UK * Alfredo Tirado-Ramos, Emory University, Atlanta, USA Program Committee * Robert G. Belleman (University of Amsterdam, The Netherlands) * Vincent Breton (CNRS/IN2P3, LPC Clermont-Ferrand, France) * Marian Bubak (AGH Krakow PL/ UvA Amsterdam NL) * Massimo Cafaro (University of Salento, Lecce, Italy) * Mario Cannataro (University "Magna Gr=E6cia" of Catanzaro, Italy) * Rita Casadio (Biocomputing Lab, University of Bologna, Italy) * Henri Casanova (University of Hawaii, USA) * Ewa Deelman (ISI/USC, USA) * Jack Dongarra (University of Tennessee, USA) * Geoffrey Fox (Indiana University, USA) * Vicente Hernandez (Universidad Politecnica de Valencia) * Dieter Kranzlmueller (Ludwing-Maximilian University Munich & Leibniz =20= Supercomputing Centre Germany) * Mary Kratz (University of Michigan Medical School Information =20 Services, USA) * Giuliano Laccetti (University of Naples "Federico II", Italy) * Yannick Legre (CNRS/IN2P3 France) * David Manset (University of Savoie, France, University West of =20 England, UK, Maat G knowledge, Madrid, Spain) * Johan Montagnat (CNRS (I3S laboratory) France) * Silvia D. Olabarriaga (University of Amsterdam, The Netherlands) * Cecilia Saccone (ITB/CNR Institute of Biomedical Technologies of =20 Bari, Italy) * Ashish Sharma (Emory University, Atlanta, USA) * Jonathan Silverstein (Computation Institute of the University of =20 Chicago, USA) * Richard Sinnott (National e-Science Centre, Glasgow, UK) * Albert Zomaya (University of Sydney, Australia) Paper Submission and Publication We invite original previously unpublished contributions that are not =20 submitted concurrently to a journal or another conference. Each paper must be prepared following the IEEE 2-column format and =20 should not exceed the length of 6 (six) letter-sized pages, submitted =20= electronically using the paper submission system prior to the =20 submission deadline. CBMS 2010 submission web site is http://www.cbms2010.debii.curtin.edu.au All submissions will be peer-reviewed by at least three reviewers. The =20= proceedings will be published by the IEEE Computer Society Press. At =20 least one of the authors of accepted papers is required to register =20 and present the work at the conference; otherwise their papers will be =20= removed from the digital library after the conference. Please contact mariaDOTmirtoATunisalento.it it for any question. --Apple-Mail-50-617040197 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252 --- Apology for multiple = posting ---

http://sara.unisalento.it/cbm= s2010/

* * * = CALL FOR PAPERS - Deadline June 17, 2010 * * *

 One of the biggest challenges in HealthCare is the = integration and analysis of disparate data coming, for instance, from = genomics and proteomics experiments, as well as from clinical = investigations (e.g. medical images and electronic patient records) in = order to discover correlations among clinical data and genetic = assessment.

Many = computer tools, methods and platforms for the seamless integration of = biomedical data and bioinformatics tools are already available and these = need large computing power in areas such as:

=B7The medical image = processing community that is facing a growing need to analyze 2D, 3D and = 4D images in order to realistically simulate medical treatments or = surgery (radiotherapy, plastic surgery, etc.), and to develop computer = aided surgery;
=B7Integration of results and = easy access by physicians to all of their patients=92 medical data = anytime, anywhere.

There is a tremendous potential for = end-users in many fields of science, such as Bioinformatics and = Biomedicine, to routinely conduct large scale computations on = distributed resources by using a combination of the following = technologies:

=B7Distributed middleware for = connecting data/cluster computing centers: this includes Grid computing = middleware for user=92s authentication and accounting, remote job = submission, resource scheduling/reservation, and data management;
=B7Virtualization = technologies capable of providing on demand application-specific = execution environments: this involves a style of computing, Cloud = Computing, in which on-demand resources are provided as a service over = the Internet.

Cloud = computing is emerging as a model for enabling convenient, on demand = network access to a shared pool of configurable resources that can be = rapidly provisioned and released with minimal management effort or = service provider interaction.

Cloud computing poses obvious = challenges and opportunities for public health informatics. Among the = challenges there will be an escalation of the need for secure = communications and storage especially when public health data is = collected and transmitted using non-healthcare infrastructure.

The = main goal of the track is to exchange ideas and results related to on = going grid and cloud computing research in HealthCare, with a look = toward Biomedicine and Bionformatics, focusing on different aspects of = middleware, technologies and applications.

Topics of = Interest

The topics of interest will include = but will be not limited to:

    * Grid Computing Infrastructures, Middleware = and Tools for Biomedicine and Bioinformatics;
    * Cloud infrastructures: = advances and evaluation of virtualization technologies;
   =  * Medical data and metadata management;
   =  * Security in HealthGrid and Cloud;
   =  * Semantic aspects in Grid and Cloud for Biomedical = Data;
    * = Grid/cloud applications: Service and/or algorithm design and = implementation applicable to health applications;
    * Best = practices related to solving large-scale problems on grid/cloud = infrastructures;
    * Parallel applications on grid/cloud = infrastructures: theory and practice, programming models, intercluster = communications, remote execution;
    * Workflow = Management Systems targeting HealthGrid and Cloud = applications;
    * Scientific gateways and user = environments targeting HealthGrid and Cloud = applications;
    * Grid-based Visualization of Biomedical = Data;
    * Integration of HealthGrid and Cloud = Applications into Clinical Practice.


Important Dates

Submission deadline for regular = papers: 17 Jun 2010

Notification of acceptation: 2 Aug 2010

Final camera ready due: 2 Sep = 2010

Author registration: 2 Sep 2010 


Workshop = Chairs

* Maria Mirto - Euro-Mediterranean Centre = for Climate Change & Univ. of Salento - Italy

* Giovanni Aloisio - = Euro-Mediterranean Centre for Climate Change, Univ. of Salento & = SPACI =96 Italy

* Tony = Solomonides, Univ. of the West of England, UK

* = Alfredo Tirado-Ramos, Emory University, Atlanta, USA 


Program = Committee

* Robert G. Belleman (University of Amsterdam, The = Netherlands)

* Vincent Breton (CNRS/IN2P3, LPC Clermont-Ferrand, = France)

* Marian Bubak (AGH Krakow PL/ UvA Amsterdam NL)

* = Massimo Cafaro (University of Salento, Lecce, Italy)

* Mario = Cannataro (University "Magna Gr=E6cia" of Catanzaro, Italy)

* Rita = Casadio (Biocomputing Lab, University of Bologna, Italy)

* Henri = Casanova (University of Hawaii, USA)

* Ewa Deelman (ISI/USC, USA)

* Jack = Dongarra (University of Tennessee, USA)

* Geoffrey Fox (Indiana University, = USA)

* Vicente Hernandez (Universidad Politecnica de = Valencia)

* Dieter Kranzlmueller (Ludwing-Maximilian University = Munich & Leibniz Supercomputing Centre Germany)

* Mary = Kratz (University of Michigan Medical School Information Services, = USA)

* Giuliano Laccetti (University of Naples "Federico II", = Italy)

* Yannick Legre (CNRS/IN2P3 France)

* David = Manset (University of Savoie, France, University West of England, UK, = Maat G knowledge, Madrid, Spain)

* Johan Montagnat (CNRS (I3S = laboratory) France)

* Silvia D. Olabarriaga (University = of Amsterdam, The Netherlands)

* Cecilia Saccone (ITB/CNR Institute = of Biomedical Technologies of Bari, Italy)

* = Ashish Sharma (Emory University, Atlanta, USA)

* = Jonathan Silverstein (Computation Institute of the University of = Chicago, USA)

* Richard Sinnott (National e-Science Centre, Glasgow, = UK)

* Albert Zomaya (University of Sydney, = Australia)


Paper= Submission and Publication

We invite original previously unpublished contributions that = are not submitted concurrently to a journal or another = conference. 

Each paper must be prepared following the = IEEE 2-column format and should not exceed the length of 6 (six) = letter-sized pages, submitted electronically using the paper = submission system prior to the submission deadline.

CBMS 2010 submission web site = is 

All = submissions will be peer-reviewed by at least three reviewers. The = proceedings will be published by the IEEE Computer Society Press. At = least one of the authors of accepted papers is required to register = and present the work at the conference; otherwise their papers will = be removed from the digital library after the = conference.

 Please = contact mariaDOTmirtoATunisalento.it=  it for any question.


= --Apple-Mail-50-617040197-- From owner-chemistry@ccl.net Thu May 6 10:14:00 2010 From: "Yusuke Iima 072s251s~~stu.kobe-u.ac.jp" To: CCL Subject: CCL: MCAXMl: NEAAct < 3 not allowed Message-Id: <-41805-100506080843-8802-CvfYaKjXDQt5ufTCxTAHLA[A]server.ccl.net> X-Original-From: "Yusuke Iima" <072s251s{}stu.kobe-u.ac.jp> Date: Thu, 6 May 2010 08:08:41 -0400 Sent to CCL by: "Yusuke Iima" [072s251s[a]stu.kobe-u.ac.jp] Dear CCL members, I am trying to CASSCF calculation. First I used CAS(4,14) with small basis(STO-3G) to know which states is appropriate for CASSCF caluclations.Then I got the error described below. I couldn't understand "MCAXMl: NEAAct < 3 not allowed " and how to resolve it. If anyone can advise me on this matter I would be most grateful. 1. Keywords %chk=100506_2.chk %mem=86400MB %nproc=8 # CAS(4,14)/STO-3G SP IOP(5/42=1) pop=full gfprint CAS(4,14) SP 0 1 .. . From owner-chemistry@ccl.net Thu May 6 14:09:00 2010 From: "Aleksey Kuznetsov AlexKuznetsov2007 ~ yandex.ru" To: CCL Subject: CCL:G: problem with SCRF optimisation Message-Id: <-41806-100506140649-6725-Oydb0dV5YFFDWwXl18D+MA.@.server.ccl.net> X-Original-From: Aleksey Kuznetsov Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Thu, 06 May 2010 21:36:01 +0400 MIME-Version: 1.0 Sent to CCL by: Aleksey Kuznetsov [AlexKuznetsov2007\a/yandex.ru] Dear Pierre amd Joaquin, thank you very much for your advices, they are very helpful indeed! With best regards, Aleksey Kuznetsov. 06.05.10, 00:19, "Joaquin Barroso Flores joaco_barroso/./yahoo.com" : > Hello, > Aside the reccomendations by Pierre I would also advice to change the sphere radii from UA0 to UAKS or even Bondy or Pauling. This can be performed by adding the line: > > radii=bondi > > after those numbers (OFac and RMin) suggested by Pierre; but in order to use all these parameters you have to use SCRF=(Read,...) in your route section. I have a post on some common problems in PCM calculations in my blog (the address is below). Just in case you run into other issues since I know the information online is somewhat scarce. > > ======================================================= > Joaquin Barroso-Flores, Ph. D. > Centro Conjunto de Investigacion en Quimica Sustentable > Instituto de Quimica > UNAM Toluca, Mexico > > -> http://joaquinbarroso.wordpress.com > > > joaquin.barroso''a''gmail.com > > > "Blogastronomía": http://joaquinbarroso.blogspot.com > ======================================================= > > > De: Pierre Archirel pierre.archirel*|*lcp.u-psud.fr > Para: "Flores, Joaquin Barroso " > Enviado: miércoles, 5 de mayo, 2010 13:15:50 > Asunto: CCL:G: problem with SCRF optimisation > > > Sent to CCL by: Pierre Archirel [pierre.archirel_-_lcp.u-psud.fr] > This is an answer to A. Kuznetsov: > I had the same issue many times with Gaussian 03, > I solved it through performing a first optimisation with one of the > three possibilities: > 1- add the nosymmcav keyword (if you a have symmetry) > 2- add the following additional keywords: > ofac=0.8 rmin=0.5 > which makes the cavity much simpler > 3- add the noaddsph keyword (very drastic) > In every case, take the optimised geometry and optimise again > with your first options. > Pierre Archirel > PS gaussian 09 is much more robust in this respect > > ____________________________________________________________ > > ATTENTION MON ADRESSE ELECTRONIQUE A CHANGE: VOIR PLUS BAS > > Pierre Archirel > Groupe Théosim: Théorie et Simulation > Laboratoire de Chimie Physique Tel: 01 69 15 63 86 > Bat 349 Fax: 01 69 15 61 88 > 91405 Orsay Cédex > France pierre.archirel,+,u-psud.fr > ____________________________________________________________ ------------------------------------------- Dr. Aleksey Kuznetsov Department of Chemistry Duke University 124 Science Dr. Box 90354 Durham, NC 27708-0354 USA Phone: (919) 660-1634 Email: aleksey.kuznetsov[A]duke.edu ------------------------------------------- From owner-chemistry@ccl.net Thu May 6 14:47:01 2010 From: "Carlos Alberto Ortega zu iga caoz96 a yahoo.es" To: CCL Subject: CCL: XXIX Latin American Chemistry Congress CLAQ 2010 Message-Id: <-41807-100506135637-19858-MQ8vBICDUxb679QdFnncjw]-[server.ccl.net> X-Original-From: "Carlos Alberto Ortega zu iga" Date: Thu, 6 May 2010 13:56:35 -0400 Sent to CCL by: "Carlos Alberto Ortega zu iga" [caoz96]~[yahoo.es] Cartagena de Indias Colombia September 27 to October 01 Centro de Convenciones Julio Cesar Turbay Ayala INDUSTRIA QUMICA Y RECURSOS NATURALES, RESPONSABILIDAD GLOBAL The Latin American Federation of Chemical Associations-FLAQ Colombia has entrusted the organization of XXIX Latin American Chemistry Congress (CLAQ 2010). This event has characterized by its high academic standards, its extensive international call for strengthening among the broader community the interest for chemistry and its influence on the different social processes, as well as closer links between society, industry and academia. The city of Cartagena de Indias, La Heroica or very affectionately called Corralito de piedra, is pleased to be host of CLAQ 2010, this city is one of the architectural jewels of Caribbean, proof of this is that it was declared by the UNESCO, about quarter of a century ago, as a historical heritage of mankind, being the first Colombian place to be part of the World Heritage List under the name "Port, Fortresses and group of Monuments, Cartagena. The heroic expected to welcome you, for you to enjoy its cuisine, its folklore, the people skills aswell as its historical and architectural bulwark. Within the Corralito de piedra are unexpected places we can enjoy, which jealously guard buildings dating from the colonial era, its streets full of magic and captivating stories waiting to be flown with the curiosity typical of all of us. We hope to be your hosts and enjoy from you company and support. Simultaneously held the following academic events: * XVI CONGRESO COLOMBIANO DE QUMICA (XVI Chemistry Colombian Congress * 6 CONGRESO COLOMBIANO DE CROMATOGRAFA 6th Colombian Congress of Cromatography * Simposio: BIODIVERSIDAD Y ECOSISTEMAS: EL ROL DE LAS CIENCIAS QUMICAS Simposium: Biodiversity and ecosystem: Chemistry Sciences roll Place: Centro de convenciones Julio Csar Turbay Ayala. Visit Cartagena de Indias, Colombia. Date: From Septiember 27 to Octuber of 2010. Organizers: * FEDERACIN LATINOAMERICANA DE ASOCIACIONES QUMICAS: FLAQ. * SOCIEDAD COLOMBIANA DE CIENCIAS QUMICAS: SCCQ. * ASOCIACIN QUMICA COLOMBIANA ASQUIMCO. * UNIVERSIDAD NACIONAL DE COLOMBIA. * UNIVERSIDAD DE CARTAGENA. Themes * Agricultural food * Enviromental * Biochemistry and Biotechnology. * Cromatography. * Education. * Physical Chemistry and Theoretical Chemistry * Legislation, rules and quality. * Materials and energy * Industrial Processes * Naturals Products * Forensic Chemistry. * Chemistry Synthesis For more information visit: http://www.socolquim.com/claq2010/en/index.html