From owner-chemistry@ccl.net Sat Aug 11 01:19:01 2007
From: "Dr. Seth Olsen s.olsen1##uq.edu.au" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL: Density Matrix Business
Message-Id: <-34917-070810231558-22080-9TmMKF1By5VFzWHVWrPAjw_+_server.ccl.net>
X-Original-From: "Dr. Seth Olsen" <s.olsen1|,|uq.edu.au>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Sat, 11 Aug 2007 12:41:57 +1000
MIME-Version: 1.0


Sent to CCL by: "Dr. Seth Olsen" [s.olsen1^^^uq.edu.au]

A quick search brings up:

S.R. White, DMRG inventor (I think), UC Irvine
R.L. Martin, Los Alamos
G. L-C. Chan, Cornell
T. Van Voorhis, M.I.T.

Cheers,

Seth


Mustafa Hussein mustafa.hussein86^^yahoo.com wrote:

>Sent to CCL by: "Mustafa  Hussein" [mustafa.hussein86.:.yahoo.com]
>Hi all,
>I am considering graduate research in Reduced-Density-Matrix-based methods  and/or Density Matrix Renormalization Group (DMRG)in electronic structure calculations.
>
>I need to know about research groups working on one of these topics for my graduate application. I am looking for groups specifically in the US and Canada.
>
>Any help is appreciated
>
>regards,
>Mustafa>
>
>
>  
>


-- 
ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms

Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Australian Institute  For Bioengineering and  Nanotechnology  (75)
The University of Queensland
Brisbane Qld 4072 Australia 

Tel: +61 7 3346 3946
Fax: +61 7 3346  3992
email: s.olsen1!A!uq.edu.au
Web: www.ccms.uq.edu.au 

ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms

Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland


From owner-chemistry@ccl.net Sat Aug 11 16:08:00 2007
From: "errol lewars elewars[#]trentu.ca" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL: solvent calc.
Message-Id: <-34918-070810144904-28172-BCOM5bCjPFQzp5iPbhqvmQ+*+server.ccl.net>
X-Original-From: errol lewars <elewars(0)trentu.ca>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=us-ascii; format=flowed
Date: Fri, 10 Aug 2007 14:16:55 -0400
MIME-Version: 1.0


Sent to CCL by: errol lewars [elewars/./trentu.ca]

2007 August 10

Hello,

You have chosen an ionic reaction , which is very different in the gas 
phase and in water. It's essentially the case that NaOH , HCl and NaCl, 
taken literally, do not exist in water, where you have, rather, Na+, 
OH-, H3O+, and Cl-, all solvated. H3O+ and proton transfer can also 
present special problems. If you are just learning to do calcs in 
solvent, maybe you should start with something like the HCN/HNC 
isomerization and compare gas phase and solvent results.

E. Lewars
====


Aleksandra Rudnitskaya aleksandra.rudnit001..umb.edu wrote:

>Sent to CCL by: "Aleksandra  Rudnitskaya" [aleksandra.rudnit001-,-umb.edu]
>Dear CCL members, 
>
>Ive just started calculations with solvent. I decided to start from reaction of neutralization NaOH+HCl=H2O+NaCl. As I understand I should calculate
>1)	optimization sodium hydroxide in solvent (water);
>2)	optimization hydrochloric acid in solvent;
>3)	optimization sodium chloride in solvent;
>4)	transition state again in solvent.
>Idea is very similar to that when I calculate rxns in gas phase. Is it correct?
>When I calculate stable species without any solvent I use 
> opt freq=noraman RHF/6-31G(d)
>For TS calculations I use 
> RHF/6-31G(d) Opt(TS,CalcFC,noeigentest) Freq=noraman
>
>and then charge and multiplicity, and simple Z-matrix in specification part. How should input files look for optimization and searching TS? I know I have to use keyword SCRF, and one of those (SCRF=Dipole, PCM, DPCM, CPCM or IEFPCM), then specify solvent, and probably, dielectric constant somewhere in specification part after matrix. If you may guide me how to create input file itll help a lot. 
>
>Thank you very much.  
> 
>Aleksandra>
>
>
>  
>