From owner-chemistry@ccl.net Wed Jun 5 10:31:00 2013 From: "=?ISO-8859-1?B?V2FsdGVyIENh8fNu?= wcanon%x%ciq.uchile.cl" To: CCL Subject: CCL:G: charge cavity in a continium model Message-Id: <-48792-130605102727-22103-thPzpW4xEijjir9kKaCJBQ=server.ccl.net> X-Original-From: =?ISO-8859-1?B?V2FsdGVyIENh8fNu?= Content-Type: multipart/alternative; boundary=047d7b10caa39ab57e04de68fd13 Date: Wed, 5 Jun 2013 10:26:39 -0400 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?B?V2FsdGVyIENh8fNu?= [wcanon.:.ciq.uchile.cl] --047d7b10caa39ab57e04de68fd13 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 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=3Dinfinity (or a very large epsilon). And= I > was told that this is a viable trick to get highly charged system converg= ed. > > 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 / Gesch=E4ftsf=FChrer > 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 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message 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/ > > > --=20 Walter Alberto Ca=F1=F3n Mancisidor Doctor en Qu=EDmica 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 --047d7b10caa39ab57e04de68fd13 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Andreas, thanks for you advices. =
One question, what do you put for this calculation in the stoichi= ometry 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 wel= l in ADF, C-PCM (in Gaussian) .... would automatically do such neutralizati= on if you chose eps=3Dinfinity (or a very large epsilon). And I was told th= at 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 =A0Ca =A0on" [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 optim= ized this structure with different ratios of V(IV) and V(V) centers, becaus= e 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, bu= t with charge to get neutral charge for the system, does anyone knows if th= is is possible with one of the three programs I mentioned before?
Thanks in Advance.
Walter>




--
Prof. Dr. Andreas Klamt
CEO / Gesch=E4ftsf=FChrer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone =A0 +49-2171-731681
fax =A0 =A0 +49-2171-731689
e-mail =A0klamt]^[cosmol= ogic.de
web =A0 =A0 www.cosm= ologic.de

[University address: =A0 =A0 =A0Inst. 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 Ca=F1=F3= n Mancisidor
Doctor en Qu=EDmica
Laboratorio de Magnetismo Molecular<= br>Center for the Development of Nanoscience and Nanotechnology (CEDENNA) <= br> Tel: 56=20 (2) 2978-2987; 56 (2) 27181031
wcanon_._ciq.uchile.cl
--047d7b10caa39ab57e04de68fd13--