From owner-chemistry@ccl.net Thu Jun 6 00:45:00 2013 From: "Andreas Klamt klamt%x%cosmologic.de" To: CCL Subject: CCL:G: charge cavity in a continium model Message-Id: <-48802-130605161113-2337-YdLAKeclsz81pc6UEe4i3A|-|server.ccl.net> X-Original-From: Andreas Klamt Content-Type: multipart/alternative; boundary="------------060505080201080309040903" Date: Wed, 05 Jun 2013 22:11:05 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt/a\cosmologic.de] This is a multi-part message in MIME format. --------------060505080201080309040903 Content-Type: text/plain; charset=ISO-8859-15; format=flowed Content-Transfer-Encoding: 8bit Dear Walter, in my COSMO implementations you do not need a thing like stoichiometry or solvent name. You just have to specify epsilon. Therefore I cannot answer this question. Sorry Andreas Am 05.06.2013 16:26, schrieb ? wcanon%x%ciq.uchile.cl: > Dear Andreas, thanks for you advices. > One question, what do you put for this calculation in the > stoichiometry and solventname or you can left this part blank? > Thanks again for your help > Best regards > Walter > > > 2013/6/5 Andreas Klamt klamt/./cosmologic.de > > > > > Sent to CCL by: Andreas Klamt [klamt%x%cosmologic.de > ] > Dear Walter, > > any kind of COSMO implementation, e.g. in TURBOMOLE, but most > likely as well in ADF, C-PCM (in Gaussian) .... would > automatically do such neutralization if you chose eps=infinity (or > a very large epsilon). And I was told that this is a viable trick > to get highly charged system converged. > > Best regards > > Andreas > > > Am 04.06.2013 02:53, schrieb Walter Ca on wcanon(-)ciq.uchile.cl > : > > Sent to CCL by: "Walter Ca on" [wcanon.]^[.ciq.uchile.cl > ] > Their CCL subscribers, > I have the following problem, I have an inorganic molecule > with a charge of -12, in which the metal centres (vanadium) > are V(IV). I am trying to optimized this structure with > different ratios of V(IV) and V(V) centers, because the > majority of this systems have different ratios between V(V) > and V(IV). I have try to optimized these structures with G09, > siesta and ADF, but I haven reach a good end. > I have an idea of using some kind of charge cavity like a > solvent model, but with charge to get neutral charge for the > system, does anyone knows if this is possible with one of the > three programs I mentioned before? > Thanks in Advance. > Walter> > > > > > -- > Prof. Dr. Andreas Klamt > CEO / Geschäftsführer > COSMOlogic GmbH & Co. KG > Imbacher Weg 46 > D-51379 Leverkusen, Germany > > phone +49-2171-731681 > fax +49-2171-731689 > e-mail klamt]^[cosmologic.de > web www.cosmologic.de > > [University address: Inst. of Physical and > Theoretical Chemistry, University of Regensburg] > > HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt > Komplementaer: COSMOlogic Verwaltungs GmbH > HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt > > > > -= This is automatically added to each message by the mailing > script =- > E-mail to subscribers: CHEMISTRY() ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST() ccl.net > or useConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > > > > -- > Walter Alberto Cañón Mancisidor > Doctor en Química > Laboratorio de Magnetismo Molecular > Center for the Development of Nanoscience and Nanotechnology (CEDENNA) > Tel: 56 (2) 2978-2987; 56 (2) 27181031 > wcanon() ciq.uchile.cl > > -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt##cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt --------------060505080201080309040903 Content-Type: text/html; charset=ISO-8859-15 Content-Transfer-Encoding: 8bit
Dear Walter,

in my COSMO implementations you do not need a thing like stoichiometry or solvent name.  You just have to specify epsilon. Therefore I cannot answer this question.

Sorry

Andreas

Am 05.06.2013 16:26, schrieb � wcanon%x%ciq.uchile.cl:
Dear Andreas, thanks for you advices.
One question, what do you put for this calculation in the stoichiometry and solventname or you can left this part blank?
Thanks again for your help
Best regards
Walter


2013/6/5 Andreas Klamt klamt/./cosmologic.de <owner-chemistry() ccl.net>

Sent to CCL by: Andreas Klamt [klamt%x%cosmologic.de]
Dear Walter,

any kind of COSMO implementation, e.g. in TURBOMOLE, but most likely as well in ADF, C-PCM (in Gaussian) .... would automatically do such neutralization if you chose eps=infinity (or a very large epsilon). And I was told that this is a viable trick to get highly charged system converged.

Best regards

Andreas


Am 04.06.2013 02:53, schrieb Walter Ca on wcanon(-)ciq.uchile.cl:
Sent to CCL by: "Walter  Ca  on" [wcanon.]^[.ciq.uchile.cl]
Their CCL subscribers,
I have the following problem, I have an inorganic molecule with a charge of -12, in which the metal centres (vanadium) are V(IV). I am trying to optimized this structure with different ratios of V(IV) and V(V) centers, because the majority of this systems have different ratios between V(V) and V(IV). I have try to optimized these structures with G09, siesta and ADF, but I haven reach a good end.
I have an idea of using some kind of charge cavity like a solvent model, but with charge to get neutral charge for the system, does anyone knows if this is possible with one of the three programs I mentioned before?
Thanks in Advance.
Walter>




--
Prof. Dr. Andreas Klamt
CEO / Geschäftsführer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone   +49-2171-731681
fax     +49-2171-731689
e-mail  klamt]^[cosmologic.de
web     www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt



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--
Walter Alberto Cañón Mancisidor
Doctor en Química
Laboratorio de Magnetismo Molecular
Center for the Development of Nanoscience and Nanotechnology (CEDENNA)
Tel: 56 (2) 2978-2987; 56 (2) 27181031
wcanon() ciq.uchile.cl


 


-- 
Prof. Dr. Andreas Klamt
CEO / Geschäftsführer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt##cosmologic.de
web    	www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
--------------060505080201080309040903-- From owner-chemistry@ccl.net Thu Jun 6 14:21:00 2013 From: "Fedor Goumans goumans:_:scm.com" To: CCL Subject: CCL:G: charge cavity in a continium model Message-Id: <-48803-130606033536-32422-4hV/lBfe+6IEa3QubQxWAQ:+:server.ccl.net> X-Original-From: Fedor Goumans Content-Type: multipart/alternative; boundary="------------010502000003010307030002" Date: Thu, 06 Jun 2013 09:32:32 +0200 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans*_*scm.com] This is a multi-part message in MIME format. --------------010502000003010307030002 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Dear Walter, If you want to do such a COSMO calculation in ADF with an infinite dielectric constant, you would need to set the solvent to 'CRS' (Such calculations are typically done as a prelude for COSMO-RS). You can either do that in the GUI: from the solvent drop-down menu in Model => Solvation choose CRS, or set Solvent name=CRS in your command-line input in the Solvation input block. As I mentioned, just send an e-mail to support^scm.com if you have any questions or problems to get an answer from our experts typically within 2 business days. With kind regards, Fedor On 6/5/2013 4:26 PM, Walter Cañón wcanon%x%ciq.uchile.cl wrote: > Dear Andreas, thanks for you advices. > One question, what do you put for this calculation in the > stoichiometry and solventname or you can left this part blank? > Thanks again for your help > Best regards > Walter > > > 2013/6/5 Andreas Klamt klamt/./cosmologic.de > > > > > Sent to CCL by: Andreas Klamt [klamt%x%cosmologic.de > ] > Dear Walter, > > any kind of COSMO implementation, e.g. in TURBOMOLE, but most > likely as well in ADF, C-PCM (in Gaussian) .... would > automatically do such neutralization if you chose eps=infinity (or > a very large epsilon). And I was told that this is a viable trick > to get highly charged system converged. > > Best regards > > Andreas > > > Am 04.06.2013 02:53, schrieb Walter Ca on wcanon(-)ciq.uchile.cl > : > > Sent to CCL by: "Walter Ca on" [wcanon.]^[.ciq.uchile.cl > ] > Their CCL subscribers, > I have the following problem, I have an inorganic molecule > with a charge of -12, in which the metal centres (vanadium) > are V(IV). I am trying to optimized this structure with > different ratios of V(IV) and V(V) centers, because the > majority of this systems have different ratios between V(V) > and V(IV). I have try to optimized these structures with G09, > siesta and ADF, but I haven reach a good end. > I have an idea of using some kind of charge cavity like a > solvent model, but with charge to get neutral charge for the > system, does anyone knows if this is possible with one of the > three programs I mentioned before? > Thanks in Advance. > Walter> > > > > > -- > Prof. Dr. Andreas Klamt > CEO / Geschäftsführer > COSMOlogic GmbH & Co. KG > Imbacher Weg 46 > D-51379 Leverkusen, Germany > > phone +49-2171-731681 > fax +49-2171-731689 > e-mail klamt]^[cosmologic.de > web www.cosmologic.de > > [University address: Inst. of Physical and > Theoretical Chemistry, University of Regensburg] > > HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt > Komplementaer: COSMOlogic Verwaltungs GmbH > HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt > > > > -= This is automatically added to each message by the mailing > script =- > E-mail to subscribers: CHEMISTRY() ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST() ccl.net > or useConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > > > > -- > Walter Alberto Cañón Mancisidor > Doctor en Química > Laboratorio de Magnetismo Molecular > Center for the Development of Nanoscience and Nanotechnology (CEDENNA) > Tel: 56 (2) 2978-2987; 56 (2) 27181031 > wcanon() ciq.uchile.cl > > -- Dr. T. P. M. (Fedor) Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 F +31 20 598 7629 E-mail: goumans^scm.com http://www.scm.com --------------010502000003010307030002 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit
Dear Walter,

If you want to do such a COSMO calculation in ADF with an infinite dielectric constant, you would need to set the solvent to 'CRS' (Such calculations are typically done as a prelude for COSMO-RS). You can either do that in the GUI: from the solvent drop-down menu in Model => Solvation choose CRS, or set 
Solvent name=CRS
in your command-line input in the Solvation input block.

As I mentioned, just send an e-mail to support^scm.com if you have any questions or problems to get an answer from our experts typically within 2 business days.

With kind regards,
Fedor

On 6/5/2013 4:26 PM, Walter Cañón wcanon%x%ciq.uchile.cl wrote:
Dear Andreas, thanks for you advices.
One question, what do you put for this calculation in the stoichiometry and solventname or you can left this part blank?
Thanks again for your help
Best regards
Walter


2013/6/5 Andreas Klamt klamt/./cosmologic.de <owner-chemistry() ccl.net>

Sent to CCL by: Andreas Klamt [klamt%x%cosmologic.de]
Dear Walter,

any kind of COSMO implementation, e.g. in TURBOMOLE, but most likely as well in ADF, C-PCM (in Gaussian) .... would automatically do such neutralization if you chose eps=infinity (or a very large epsilon). And I was told that this is a viable trick to get highly charged system converged.

Best regards

Andreas


Am 04.06.2013 02:53, schrieb Walter Ca on wcanon(-)ciq.uchile.cl:
Sent to CCL by: "Walter  Ca  on" [wcanon.]^[.ciq.uchile.cl]
Their CCL subscribers,
I have the following problem, I have an inorganic molecule with a charge of -12, in which the metal centres (vanadium) are V(IV). I am trying to optimized this structure with different ratios of V(IV) and V(V) centers, because the majority of this systems have different ratios between V(V) and V(IV). I have try to optimized these structures with G09, siesta and ADF, but I haven reach a good end.
I have an idea of using some kind of charge cavity like a solvent model, but with charge to get neutral charge for the system, does anyone knows if this is possible with one of the three programs I mentioned before?
Thanks in Advance.
Walter>




--
Prof. Dr. Andreas Klamt
CEO / Geschäftsführer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone   +49-2171-731681
fax     +49-2171-731689
e-mail  klamt]^[cosmologic.de
web     www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt



E-mail to subscribers: CHEMISTRY() ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST() ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Walter Alberto Cañón Mancisidor
Doctor en Química
Laboratorio de Magnetismo Molecular
Center for the Development of Nanoscience and Nanotechnology (CEDENNA)
Tel: 56 (2) 2978-2987; 56 (2) 27181031
wcanon() ciq.uchile.cl


 


-- 
Dr. T. P. M. (Fedor) Goumans
Business Developer
Scientific Computing & Modelling NV (SCM)
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625
F +31 20 598 7629
E-mail: goumans^scm.com
http://www.scm.com
--------------010502000003010307030002--