From owner-nwchem-users@emsl.pnl.gov Wed Jul 5 10:21:32 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.6/8.13.6) with ESMTP id k65HLVt7004806 for ; Wed, 5 Jul 2006 10:21:32 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.6/8.13.6/Submit) id k65HLVwK004805 for nwchem-users-outgoing-0915; Wed, 5 Jul 2006 10:21:31 -0700 (PDT) Date: Wed, 05 Jul 2006 13:15:46 -0400 From: So Hirata Subject: Re: [NWCHEM] COSMO and RPA In-reply-to: To: "Dr. Seth Olsen" Cc: nwchem-users@emsl.pnl.gov Message-id: <7625923e0607051015q1815ac68nb915cf6114f7eb7b@mail.gmail.com> MIME-version: 1.0 Content-type: multipart/alternative; boundary="----=_Part_2034_8588343.1152119746379" DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:sender:to:subject:cc:in-reply-to:mime-version:content-type:references:x-google-sender-auth; b=MC5PnPepRUWDOUK/+x6v/YXIcFjmusJ2iBMphVPAGq63jbh9i46rsr1KBF0BjH2qxz0QOE7SQq1gwysFSVfeyI/iRj6+Mvj5kGa6+MBNM4XEqmW6SVcKUzO08bm2oTjwUR7yJHOzGMyELKNtmBFgL4JCFh7tmODJIbTUnjNiSDU= X-Google-Sender-Auth: 0a8f0d0a2c0440fb References: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk ------=_Part_2034_8588343.1152119746379 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Dr Olsen: Thank you very much for your question. We (Dr Michel Dupuis and I) were once in a serious discussion of combining his COSMO implementation with TDDFT but it has not materialized owing to my lack of diligence and other circumstances. It may be possible to run DFT+COSMO followed by TDDFT but I suspect that such calculations lack physical grounds and do not permit consistent interpretation because NWCHEM's TDDFT currently does not incorporate any time-dependent response of solvent (COSMO field). The latter can be either equilibrium or nonequilibrium depending on whether you are interested in excitation (instantaneous) or excited-state geometry (relaxation of solvent). I notice that a group contributing to Gaussian code wrote a series of papers on this subject (but not with COSMO). So Hirata On 7/4/06, Dr. Seth Olsen wrote: > > > Hi NWCHEMers, > > I am curious as to what extent (if any) COSMO can be used in the context > of random phase approximation TD-DFT or TD-HF? Is this implemented anywhere > or possible by a back route? > > Cheers, > > Seth > > -- > ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms > > Dr Seth Olsen, PhD > Postdoctoral Fellow, Biomolecular Modeling Group > Centre for Computational Molecular Science > Chemistry Building, > The University of Queensland > Qld 4072, Brisbane, Australia > > tel (617) 33653732 > fax (617) 33654623 > email: s.olsen1@uq.edu.au > Web: www.ccms.uq.edu.au > > ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms > The opinions expressed here are my own and do not reflect the positions of > the University of Queensland. > -- So Hirata Quantum Theory Project University of Florida Gainesville, FL 32611-8435 TEL 352-392-6976 FAX 352-392-8722 http://www.qtp.ufl.edu/~hirata ------=_Part_2034_8588343.1152119746379 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Dr Olsen:
 
Thank you very much for your question. We (Dr Michel Dupuis and I) were once in a serious discussion of combining his COSMO implementation with TDDFT but it has not materialized owing to my lack of diligence and other circumstances. It may be possible to run DFT+COSMO followed by TDDFT but I suspect that such calculations lack physical grounds and do not permit consistent interpretation because NWCHEM's TDDFT currently does not incorporate any time-dependent response of solvent (COSMO field). The latter can be either equilibrium or nonequilibrium depending on whether you are interested in excitation (instantaneous) or excited-state geometry (relaxation of solvent). I notice that a group contributing to Gaussian code wrote a series of papers on this subject (but not with COSMO).
 
So Hirata
 


 
On 7/4/06, Dr. Seth Olsen <seth.olsen@gmail.com> wrote:

Hi NWCHEMers,

I am curious as to what extent (if any) COSMO can be used in the context of random phase approximation TD-DFT or TD-HF?  Is this implemented anywhere or possible by a back route?

Cheers,

Seth

--
ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms

Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1@uq.edu.au
Web: www.ccms.uq.edu.au

ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
The opinions expressed here are my own and do not reflect the positions of the University of Queensland.



--
So Hirata
Quantum Theory Project
University of Florida
Gainesville, FL 32611-8435
TEL 352-392-6976 FAX 352-392-8722
http://www.qtp.ufl.edu/~hirata ------=_Part_2034_8588343.1152119746379--