From owner-chemistry@ccl.net Fri Aug 10 03:26:01 2007 From: "Wai-To Chan chan(0)curl.gkcl.yorku.ca" To: CCL Subject: CCL: CASPT2 gradient code availability Message-Id: <-34906-070810031838-2598-leDWIcBBsCxz1Ipre6cvIQ^server.ccl.net> X-Original-From: Wai-To Chan Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Fri, 10 Aug 2007 03:21:30 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: Wai-To Chan [chan[*]curl.gkcl.yorku.ca] I've been trying to find out which of the quantum chemistry software I can use for geometry optimization and transition state search at the level of MP2 on top of a reference CASSCF wavefunction. The only program with such capability I know of is MOLPRO. I wonder if there is any other program capable of CASPT2 optimization. I am aware of other programs with CASPT2 or MRMP2 capabilities including MOLCAS and GAMESS . What I need is multi-reference MP2 method based on analytical rather than numerical gradient. I will appreciate any suggestions. Thanks. Wai-To Chan From owner-chemistry@ccl.net Fri Aug 10 08:35:01 2007 From: "Rozana Othman youngroz04(0)yahoo.co.uk" To: CCL Subject: CCL: Docking using autodock Message-Id: <-34907-070809231723-10702-MBu/GUPT2CGUxOzsj2MHCQ]-[server.ccl.net> X-Original-From: "Rozana Othman" Date: Thu, 9 Aug 2007 23:17:19 -0400 Sent to CCL by: "Rozana Othman" [youngroz04+*+yahoo.co.uk] Hie everyone, I am trying to dock a class of ligands into a protease using the AutoDock programme. I will be performing rigid-ligand docking and flexible-ligand docking onto the macromolecule. My questions are: a)Is it necessary to run autogrid each time before running autodock, for each ligand? b)And, what if the centre of the grid box is on the macromolecule, in one case, and the other is on the ligand? How is the necessity of running autogrid each time before running autodock, then? Thanking you in advance for the advice. Rozana Othman From owner-chemistry@ccl.net Fri Aug 10 09:55:02 2007 From: "Aleksandra Rudnitskaya aleksandra.rudnit001..umb.edu" To: CCL Subject: CCL: solvent calc. Message-Id: <-34908-070810085748-28550-rsHEOiLM8Kroy5ID8Dt9Uw!=!server.ccl.net> X-Original-From: "Aleksandra Rudnitskaya" Date: Fri, 10 Aug 2007 08:57:44 -0400 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 From owner-chemistry@ccl.net Fri Aug 10 11:18:00 2007 From: "andras.borosy**givaudan.com" To: CCL Subject: CCL: Converting structures to IUPAC names Message-Id: <-34909-070810111610-16901-5EvX2NUUqLaAoDv/Z6NmZw^^server.ccl.net> X-Original-From: andras.borosy*o*givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 0053C72AC1257333_=" Date: Fri, 10 Aug 2007 17:15:04 +0200 MIME-Version: 1.0 Sent to CCL by: andras.borosy],[givaudan.com This is a multipart message in MIME format. --=_alternative 0053C72AC1257333_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear all, Thank you for the ideas. Finally we solved the problem by using ChemOffice = for Excel without the daily limit of 200 compounds. Regards, Dr. Andr=E1s P=E9ter Borosy Scientific Modelling Expert Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf -= =20 Switzerland T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com "Daniel Bonniot dbonniot(0)chemaxon.com" =20 Sent by: owner-chemistry^-^ccl.net 06/07/2007 08:38 Please respond to "CCL Subscribers" To "Borosy, Andras " cc Subject CCL: Converting structures to IUPAC names Sent to CCL by: "Daniel Bonniot" [dbonniot=3D-=3Dchemaxon.com] You can use ChemAxon's IUPAC name generator:=20 http://www.chemaxon.com/marvin/doc/user/iupacnaming.html For naming a large database, you will want to look at the batch tools in=20 Marvin Beans (cxcalc, molconvert) or at Instant JChem 2:=20 http://www.chemaxon.com/instantjchem/ijc=5F2=5F0/ijc=5F2=5F0.html Our software tools are free for academic users and non-commercial web=20 sites. Follow this link if you would like to subscribe for the free usage=20 or need more details: http://www.chemaxon.com/licensing.html Best regards, Daniel Bonniot -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessagehttp://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage Subscribe/Unsubscribe:=20 http://www.ccl.net/chemistry/sub=5Funsub.shtmlJob: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=_alternative 0053C72AC1257333_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear all,

Thank you for the ideas. Finally we solved the problem by using ChemOffice for Excel without the daily limit of 200 compounds.

Regards,

Dr. Andr=E1s P=E9ter Borosy
Scientific Modelling Expert
Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -  Switzerland
T:+41-44-824 2164  -  F:+41-44-8242926    -  http:= //www.givaudan.com


"Daniel Bonniot = dbonniot(0)chemaxon.com" <owner-chemistry^-^ccl.net>
Sent by: owner-chemistry^-^ccl.net

06/07/2007 08:38
Please respond to
"CCL Subscribers" <chemistry^-^ccl.net>
To
"Borosy, Andras " <andras.borosy^-^givaudan.com>
cc
Subject
CCL: Converting structures to IUPAC names






Sent to CCL by: "Daniel  Bonniot" [dbonniot=3D-=3Dchemaxon.c= om]
You can use ChemAxon's IUPAC name generator: http://www.chemaxon.com/marvin= /doc/user/iupacnaming.html

For naming a large database, you will want to look at the batch tools in Marvin Beans (cxcalc, molconvert) or at Instant JChem 2: http://www.chemaxo= n.com/instantjchem/ijc=5F2=5F0/ijc=5F2=5F0.html

Our software tools are free for academic users and non-commercial web sites. Follow this link if you would like to subscribe for the free usage or need more details: http://www.chemaxon.com/licensing.html

Best regards,

Daniel Bonniot



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--=_alternative 0053C72AC1257333_=-- From owner-chemistry@ccl.net Fri Aug 10 13:09:00 2007 From: "Jeff Hammond jeff.science_+_gmail.com" To: CCL Subject: CCL:G: article on GPU-based integral code for DFT calculations in Gaussian Message-Id: <-34910-070810113506-24595-k2b1GYHLxHmFs3vb0t6ynQ ~~ server.ccl.net> X-Original-From: "Jeff Hammond" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 10 Aug 2007 09:29:46 -0500 MIME-Version: 1.0 Sent to CCL by: "Jeff Hammond" [jeff.science:-:gmail.com] This recently released article addresses GPU computation for Gaussian 03. Based upon past threads, this should be of interest to a number of people. Jeff ===================================================== AUTHOR: Koji Yasuda TITLE: Two-electron integral evaluation on the graphics processor unit PUBLICATION: Journal of Computational Chemistry DOI LINK: http://dx.doi.org/10.1002/jcc.20779 JOURNAL LINK: http://www3.interscience.wiley.com/cgi-bin/abstract/114287520/ABSTRACT ===================================================== Abstract: We propose the algorithm to evaluate the Coulomb potential in the ab initio density functional calculation on the graphics processor unit (GPU). The numerical accuracy required for the algorithm is investigated in detail. It is shown that GPU, which supports only the single-precision floating number natively, can take part in the major computational tasks. Because of the limited size of the working memory, the Gauss-Rys quadrature to evaluate the electron repulsion integrals (ERIs) is investigated in detail. The error analysis of the quadrature is performed. New interpolation formula of the roots and weights is presented, which is suitable for the processor of the single-instruction multiple-data type. It is proposed to calculate only small ERIs on GPU. ERIs can be classified efficiently with the upper-bound formula. The algorithm is implemented on NVIDIA GeForce 8800 GTX and the Gaussian 03 program suite. It is applied to the test molecules Taxol and Valinomycin. The total energies calculated are essentially the same as the reference ones. The preliminary results show the considerable speedup over the commodity microprocessor. (c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2007 From owner-chemistry@ccl.net Fri Aug 10 14:22:00 2007 From: "Ross Walker ross%x%rosswalker.co.uk" To: CCL Subject: CCL: How to combine two PDB files Message-Id: <-34911-070810141356-13507-nR6ysY7kKZ8RBh7hudaVzw__server.ccl.net> X-Original-From: "Ross Walker" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 10 Aug 2007 11:13:27 -0700 MIME-Version: 1.0 Sent to CCL by: "Ross Walker" [ross=rosswalker.co.uk] Hi Wenyong, Amber specific questions are best posted to the amber mailing list. See http://amber.scripps.edu for details. > I have two pdb files: one is sugar produced by Leap; > another is lipid, and I used antechamber to get > .prepin and frocmod files. Both of them can be loaded > in xleap seperately. > > I wonder how to combine these two PDB files and make a > single bond between them. Since you likely didn't set any head or tail atoms for these residues you can do the following. Take the sugar pdb and add a TER card on the end. The cat the lipid pdb file onto the end of the sugar one. You will need to renumber the residues to make sure they have unique residue IDs. Then open leap. source leaprc.gaff, load the two prepin files. Load the two frcmod files, Then load the pdb file. Then either manually (using edit in xleap) or using leap's bond command add a bond between the two residues as needed. Note you may have to provide a parameter for this bond. If so then you will need to add the parameters to one of the frcmod files and repeat the above. You will find this out when you try to use saveamberparm. All the best Ross /\ \/ |\oss Walker | HPC Consultant and Staff Scientist | | San Diego Supercomputer Center | | Tel: +1 858 822 0854 | EMail:- ross!^!rosswalker.co.uk | | http://www.rosswalker.co.uk | PGP Key available on request | Note: Electronic Mail is not secure, has no guarantee of delivery, may not be read every day, and should not be used for urgent or sensitive issues. From owner-chemistry@ccl.net Fri Aug 10 14:55:02 2007 From: "Gustavo L.C. Moura gustavo(~)mercury.chem.pitt.edu" To: CCL Subject: CCL:G: Summary: Quantifying/estimating donor/acceptor strength Message-Id: <-34912-070810142208-15431-rJ6uWjhxiWd+5G17dcRIog^server.ccl.net> X-Original-From: "Gustavo L.C. Moura" Date: Fri, 10 Aug 2007 14:22:05 -0400 Sent to CCL by: "Gustavo L.C. Moura" [gustavo/./mercury.chem.pitt.edu] Dear CCL Readers, last week I sent a question to the list asking about ways of computationally quantifying/estimating the donor/acceptor strength of groups connected to larger molecules. I would like to thank the answers I received > from Ovidiu Ivanciuc, Isaac Bersuker, David Carballal, Robert Mawhinney and Wai-To Chan. The summary of their answers is given below. I will analyze their suggestions and select the one that best fits my needs. Sincerely yours, Gustavo L.C. Moura ANSWERS: 1) Sent to CCL by: "Ivanciuc, Ovidiu I." [oiivanci(~)utmb.edu] >>>I am looking for ways of computationally quantifying/estimating >> the donor/acceptor strength of groups connected to larger molecules. If you want transferable substituent quantum indices, or Hammett type indices, see: QSAR Treatment of Electronic Substituent Effects Using Frontier Orbital Theory and Topological Parameters Jonathan J. Sullivan,* A. Daniel Jones, and Kenneth K. Tanji J. Chem. Inf. Comput. Sci., 40 (5), 1113 -1127, 2000. Group electronegativity and Fukui function studies of the substituent effects in aromatic and inorganic systems J. Korchowiec, R. F. Nalewajski International Journal of Quantum Chemistry, Volume 44, Issue 6 , Pages 1027 - 1040 Girones X, Ponec R. Molecular Quantum Similarity Measures from Fermi hole densities: modeling Hammett sigma constants. J Chem Inf Model. 2006 May-Jun;46(3):1388-93. Smith PJ, Popelier PL. Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants. Org Biomol Chem. 2005 Sep 21;3(18):3399-407 Or better yet, search PubMed http://www.ncbi.nlm.nih.gov/ or Publishers' sites (Wiley,...) or Google >>>...but this property is unable to differentiate between the different >>> positions of the group (meta or para substitution, for example). Well, for mono-substituted benzenes it was easy to develop series of substituent constants for o, m, p, whereas for heterocyclic skeletons it might be difficult, due to the large diversity of reactivity and effects at various positions. This is why Hammett constants or similar substituent indices are no longer a "hot topic" in modeling molecular properties. Ovidiu Ivanciuc 2) Sent to CCL by: Isaac Bersuker [bersuker||mail.cm.utexas.edu] We introduced an electron-donor proton-acceptor index for each atom which can be easily evaluated from the electronic structure - it may be useful for your problem, see in J. Chem. Inf. Comp. Sci. 40, 1363-1376 (2000). Regards I. B. 3) Dear Gustavo: You could try with the second order perturbative energies of NBO (Natural Bonding Orbitals). This analysis gives you a Lewis representation of your molecular system. It quantifies lone pairs, double bounds amongst others (simple bounds, core electrons...) donor/acceptor strength. This tool is available on Gaussian (version 3.1) or in http://www.chem.wisc.edu/~nbo5/index.htm version 5.0. For bibliography about its theory and applications http://www.chem.wisc.edu/~nbo5/biblio.htm. -- David Santos Carballal 4) Hi Gustavo, Check out a paper by RJ Boyd and coworkers (don't have the exact reference at the moment). They published two papers demonstrating how one can Use Bader's Atoms-in-Molecules to assess group electronegativities. Good luck. Rob 5) Sent to CCL by: Wai-To Chan [chan]|[curl.gkcl.yorku.ca] This paper reports a study of the correlation between non-linear optical properties and donor-acceptor strenth. Not sure if it is of relevance. J phys chem A vol 101 pg 9773-9777 (1997) Sastre et al. "Push-Pull Phthalocyanines: A Hammett Correlation between the Cubic Hyperpolarizability and the Donor-Acceptor Character of the Substituents" Wai-To Chan From owner-chemistry@ccl.net Fri Aug 10 15:30:01 2007 From: "Phil Hultin hultin-,-cc.umanitoba.ca" To: CCL Subject: CCL: solvent calc. Message-Id: <-34913-070810113223-23259-QkydiDkdwd0P1TOfSW8Q2w _ server.ccl.net> X-Original-From: "Phil Hultin" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Fri, 10 Aug 2007 09:59:59 -0500 MIME-Version: 1.0 Sent to CCL by: "Phil Hultin" [hultin]*[cc.umanitoba.ca] Aleksandra: I very much doubt that you will get very useful results using a continuum solvent model for the reaction of HCl(aq) with NaOH(aq). First of all, note that both of these species are essentially fully dissociated at equilibrium in water, so the actual reactants are solvated proton and hydroxide ion, in the presence of solvated chloride and sodium ions. What does a solvated proton look like? There is still debate as to how many waters are contained in the clusters that we often write as "H3O+". Likewise, what will you use as a "solvated hydroxide ion" structure? In water, it is not necessary that the proton donated by the Bronsted acid be the same as that abstracted by the Bronsted base - indeed, since protons are indistinguishable this would be hard to determine anyhow. What I mean is, the base could be pulling on one end of a chain of water molecules which shuttle a proton along. It is not necessary for the base to pull on the "H3O+" itself, even if that is a valid structure. If you want to get results that have any relation to experiment, I suspect you would have to use a statistical approach based on simulations of the water/HCl/NaOH system. Modeling the approach of hydroxide to H-Cl in a dielectric continuum will not be relevant, I'm afraid. Dr. Philip G. Hultin Professor of Chemistry, University of Manitoba Winnipeg, MB R3T 2N2 hultin]|[cc.umanitoba.ca http://umanitoba.ca/chemistry/people/hultin -----Original Message----- > From: owner-chemistry]|[ccl.net [mailto:owner-chemistry]|[ccl.net] Sent: August 10, 2007 7:58 AM To: Hultin, Philip G. Subject: CCL: solvent calc. 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. Aleksandrahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Aug 10 16:05:00 2007 From: "Shobe, David David.Shobe[-]sud-chemie.com" To: CCL Subject: CCL: solvent calc. Message-Id: <-34914-070810151344-14572-B4R6qpXKzJzWJGsrFG3XWA_-_server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 10 Aug 2007 21:12:51 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe!A!sud-chemie.com] Aleksandra Don't forget that when there is an explicit solvent molecule in the reaction, you will also need step 5 5) optimization H2O in solvent If you neglect this you will find your reaction to be surprisingly endothermic. :-) Another complication is that most of the reactants and products in your reaction are ionized in water. And the various *PCM models aren't very good at predicting solvation energies of ions. Regards, --David Shobe -----Original Message----- > From: owner-chemistry#%#ccl.net [mailto:owner-chemistry#%#ccl.net] Sent: Friday, August 10, 2007 8:58 AM To: Shobe, David Subject: CCL: solvent calc. 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. Aleksandrahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Fri Aug 10 17:32:01 2007 From: "Daniel Jana dfjana(_)gmail.com" To: CCL Subject: CCL: Docking using autodock Message-Id: <-34915-070810101112-24476-X2svAH0W6FU6r2ASotQkdw a server.ccl.net> X-Original-From: Daniel Jana Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 10 Aug 2007 14:41:26 +0100 MIME-Version: 1.0 Sent to CCL by: Daniel Jana [dfjana^gmail.com] Rozana Othman youngroz04(0)yahoo.co.uk wrote: > Sent to CCL by: "Rozana Othman" [youngroz04+*+yahoo.co.uk] > Hie everyone, > > I am trying to dock a class of ligands into a protease using the AutoDock programme. I will be performing rigid-ligand docking and flexible-ligand docking onto the macromolecule. My questions are: > I am not using autodock myself, but I have some coworkers using it and have discussed the program with them and made a few tests myself. So, I hope you understand this knowledge is based on a very small experience rather than in continued use. > a)Is it necessary to run autogrid each time before running autodock, for each ligand? > Autogrid works solely on the protein as you can see by the command line invocation of the program: autogrid3 -p .gpf -l .glg so, based on this I'd say you only have to run it once on every macromolecule (at least as long as you are testing the same macromolecule-ligand docking center). Anyway, the best way to test this would be to do a test on the same macromolecule with two different ligands (and keeping everything the same). Autogrid usually takes a few minutes on a (not so good) desktop machine so this should not be a problem. Using some program like diff (for *nix systems) you should be able to compare both files. If they are the same there should be no need for doing it every time. > b)And, what if the centre of the grid box is on the macromolecule, in one case, and the other is on the ligand? How is the necessity of running autogrid each time before running autodock, then? > Once again you can repeat the same procedure and see for yourself... Autodock has its own mailing list and perhaps you can find better help there. You can find it through this website: http://autodock.scripps.edu/mailing_list/ Hope this helps, Daniel Jana From owner-chemistry@ccl.net Fri Aug 10 20:26:01 2007 From: "Mustafa Hussein mustafa.hussein86^^yahoo.com" To: CCL Subject: CCL: Density Matrix Business Message-Id: <-34916-070810202337-14767-74T/WJ4rAfkcdp/03Br+BQ|server.ccl.net> X-Original-From: "Mustafa Hussein" Date: Fri, 10 Aug 2007 20:23:33 -0400 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