From owner-chemistry@ccl.net Sat Aug 11 01:19:01 2007 From: "Dr. Seth Olsen s.olsen1##uq.edu.au" To: CCL Subject: CCL: Density Matrix Business Message-Id: <-34917-070810231558-22080-9TmMKF1By5VFzWHVWrPAjw_+_server.ccl.net> X-Original-From: "Dr. Seth Olsen" 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" To: CCL Subject: CCL: solvent calc. Message-Id: <-34918-070810144904-28172-BCOM5bCjPFQzp5iPbhqvmQ+*+server.ccl.net> X-Original-From: errol lewars 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> > > > >