From owner-chemistry@ccl.net Fri Feb 29 05:50:01 2008 From: "Jamie Platts platts+*+Cardiff.ac.uk" To: CCL Subject: CCL: MGMS Silver Jubilee Prize - nominations sought Message-Id: <-36385-080229054732-21541-kL9rNYBxAPqsiWoHq2Pxww _ server.ccl.net> X-Original-From: "Jamie Platts" Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8 Date: Fri, 29 Feb 2008 10:46:59 +0000 Mime-Version: 1.0 Sent to CCL by: "Jamie Platts" [platts]_[Cardiff.ac.uk] Dear CCL, Nominations are sought for the Molecular Graphics and Modelling Society = Silver Jubilee Prize. To support postdoctoral and young independent researchers, and to recognise = our Silver Jubilee, MGMS has established=20 the MGMS Silver Jubilee Prize, to be awarded annually to outstanding young = researchers in the field. The first winner (2007) was Dr. Nick Besley, University of = Nottingham.=20 Nominations for the 2008 Prize should be submitted to me, as Membership = Secretary. The closing date for nominations is May 31st 2008. Candidates can be nominated by others or = by themselves. Details of eligibility etc. can be found on the MGMS website www.mgms.org .=20 Nominees should have no more than 10 years of postdoctoral experience in = molecular modelling, simulation or visualization. Exceptions due to career breaks may also be = considered at the discretion of the Award Committee.=20 A Prize of =C2=A3500 will be awarded annually, and the winner will be = invited to give an MGMS Silver Jubilee Prize Lecture in the year following the award of the Prize.=20 Contact me for more details on how to apply. Jamie Platts MGMS Membership Secretary ---------------------------------------------------------- Jamie Platts School of Chemistry Phone: +44 (0) 2920 874950 Cardiff University Email: platts=40cf.ac.uk=20 Park Place FAX: +44 (0) 2920 874030 Cardiff CF10 3AT www.cf.ac.uk/chemy=20 From owner-chemistry@ccl.net Fri Feb 29 08:36:01 2008 From: "=?GB2312?B?t+u41Q==?= fegg7502#,#gmail.com" To: CCL Subject: CCL: which Max Plank Institutes does calculation chemistry Message-Id: <-36386-080229082629-5870-xwU1mOd54Oifqkh7XwLX+Q]![server.ccl.net> X-Original-From: "=?GB2312?B?t+u41Q==?=" Content-Type: multipart/alternative; boundary="----=_Part_2521_29618558.1204285403820" Date: Fri, 29 Feb 2008 19:43:23 +0800 MIME-Version: 1.0 Sent to CCL by: "=?GB2312?B?t+u41Q==?=" [fegg7502_-_gmail.com] ------=_Part_2521_29618558.1204285403820 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline hello everyone. I need some information about which Max Plank Institutes does calculation chemistry, especially those who study gamma-aluminna. Thanks a lot in advance. Best regards1 Yours sincerely Gang Feng. ------=_Part_2521_29618558.1204285403820 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

hello everyone.
I need some information about which Max Plank Institutes does calculation chemistry, especially those who study gamma-aluminna.
 Thanks a lot in advance.
Best regards1
Yours sincerely
Gang Feng.
------=_Part_2521_29618558.1204285403820-- From owner-chemistry@ccl.net Fri Feb 29 09:11:00 2008 From: "Gang Feng fegg7502||gmail.com" To: CCL Subject: CCL: which Max Plank Institutes does calculation chemistry Message-Id: <-36387-080229063633-27167-oRkMn8b9blMgjp6ct8/IJQ ~ server.ccl.net> X-Original-From: "Gang Feng" Date: Fri, 29 Feb 2008 06:36:28 -0500 Sent to CCL by: "Gang Feng" [fegg7502- -gmail.com] hello everyone. I need some information about which Max Plank Institutes does calculation chemistry, especially those who study gamma-aluminna. Thanks a lot in advance. Best regards1 Yours sincerely Gang Feng. From owner-chemistry@ccl.net Fri Feb 29 11:09:00 2008 From: "Yangsoo Kim vsmember++gmail.com" To: CCL Subject: CCL: Converting MDL mol file to natural internal coorinate for GAMESS input? Message-Id: <-36388-080229110018-18762-eT+1fDwno9rlEa2+Q71RwA_-_server.ccl.net> X-Original-From: "Yangsoo Kim" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 1 Mar 2008 00:59:10 +0900 MIME-Version: 1.0 Sent to CCL by: "Yangsoo Kim" [vsmember() gmail.com] Dear All, Please pardon me if this question makes no sense, as I'm not very used to the GAMESS coordinate system. I'm wondering if it is possible to convert directly from MDL mol file to natural internal coordinate for GAMESS input. If so, anyone of you knows any tool or software to do the task, preferably under Linux command mode? I've got many mol files need to be optimized with GAMESS and I would like to do the task using natural internal coordinate for speed. Any comment or info would be greatly appreciated. Many thanks in advance, Yang Soo From owner-chemistry@ccl.net Fri Feb 29 11:44:01 2008 From: "Frank Neese neese(_)thch.uni-bonn.de" To: CCL Subject: CCL: New release of ORCA Message-Id: <-36389-080229105935-18503-QmQDXrXaqrJcdlE9K+OPLw,+,server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Fri, 29 Feb 2008 15:59:17 +0100 MIME-Version: 1.0 Sent to CCL by: Frank Neese [neese===thch.uni-bonn.de] Dear CCL'ers and ORCA users we hereby announce a new version of ORCA that can be downloaded from our website at http://www.thch.uni-bonn.de/tc/orca/. ORCA is a general purpose quantum chemistry package with capabilities in semiempirical methods (MNDO type methods, ZINDO type methods), modern density functional theory (local DFT, GGA's, meta-GGA's, hybrid DFs, double hybrid DFs) as well as single- and multireference Hartree-Fock based methods (RHF,UHF,ROHF,CASSCF,MP2,QCISD(T),CCSD(T),MRCI) The year 2007 has seen a large increase in the use of ORCA with more than 850 newly registered users since january 2007. We have received a significant amount of positive feeback and take this as an obligation and an inspiration to intensify our efforts to produce an efficient, parallel, flexible and user friendly code to the benefit of the scientific community. In version 2.6.35 the following new changes and features become available: - Improvements in the parallelization.In particular, parallel RI-MP2 gradients as well as parallel CIS(D) are now available. - The optimizer has been greatly improved. The occasional "explosions" that occured in previous versions have been fixed and optimizations, constraints and relaxed surface scans are more convenient, more stable and more efficient now. The optimizer now has an "external" feature to use it together with other programs that evaluate the energy and gradient. - Transition state searches are now supported and appear to work very well. Approximate and partial Hessians can be used to start the eigenvector following and special procedures to stay on the desired mode have been implemented. - The performance of the closed shell CCSD(T) program has been considerably improved in both the CCSD as well as the (T) parts. A full integral transformation is no longer necessary. For QCISD(T) the storage of the three-external integrals is completely avoided and the calculations now run much faster in a partially AO-direct fashion. Parts of the program as well as an investigation of simplified coupled electron methods can be found in Wennmohs, F.; Neese, F. (2008) A Comparative Study of Single Reference Correlation Methods of the Coupled-Pair Type, Chem. Phys., 343, 217-230 - The resonance Raman, absorption- and fluorescence bandshape program of Dr. Taras Petrenko has now been officially released and is included as "orca_asa" in the release. (ASA=advanced spectral analysis). The program can not only be used to predict spectra but also to analyze experimental spectra using the time-dependent theory of electronic spectroscopy. The program pretty much stands on its own but is fully supported by ORCA. The associated paper is Petrenko, T.; Neese, F. (2007) A general efficient quantum chemical method for predicting absorption bandshapes, resonance Raman spectra and excitation profiles for larger molecules. J. Chem. Phys., 127, 164319 - The theory of the zero-field splitting is now completely implemented in the framework of density functional theory. The newly develope coupled perturbed spin-orbit coupling (CP-SOC) procedure is described in Neese, F. (2007) Calculation of the Zero-Field Splitting Tensor Using Hybrid Density Functional and Hartree-Fock Theory. J. Chem. Phys., 127, 164112. - Our efforts on double hybrid density functional theory has continued. A procedure has been proposed for excited state calculations. It is described in Grimme, S.; Neese, F. (2007) Double Hybrid Density Functional Theory for Excited States of Molecules, J. Chem. Phys., 127, 154116. The excellent performance of these functionals in hyperfine calculations has been tested and documented in Koßmann, S.; Kirchner, B.; Neese, F. (2007) Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals, Molec. Phys., 105, 2049-2071. The analytic gradient development was described in Neese, F.; Schwabe, T.; Grimme, S. (2007) Analytic Derivatives for Perturbatively Corrected 'Double Hybrid' Density Functionals, J. Chem. Phys., 126, 124115 - For iron complexes, a fairly sophisticated procedure for the calculation of nuclear resonance vibrational spectra (NRVS) has been implemented. It is described in Petrenko T.; Sturhahn, W.; Neese, F. (2008) First principles calculation of Nuclear Resonance Vibrational Spectra, Hyperfine interactions, in press and DeBeer-George, S.; Petrenko, T.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Sturhan, W.; Ming, Y.; Wieghardt, K.; Neese, F. (2007) Characterization of a Genuine Iron(V)Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations, J. Am. Chem. Soc., 129, 11053-11060 - We have greatly streamlined the defaults of the MRCI program to make it more reliable and more user friendly. MRCI calculations can now be done on top of CASSCF with a single keyword. The program may run slower than before but the reward is that the selection noise is greatly reduced. - The use of RI-transformed integrals may lead to very large speedups in TD-DFT/CIS or static linear response calculations.(Keyword "RITrafo") - The DKH2 transformation now also works for generally contracted basis sets. - The is now more complete support of the NBO procedure via a .47 file produced by ORCA. - Scalar relativistic contractions of standard basis sets as well as new all electron basis sets for the third transition metal row have been constructed for the use with ZORA or DKH treatments. The basis sets and their performance in molecular calculations is described in Pantazis, D.; Chen, X.Y.; Landis, C.R.; Neese, F. All Electron Scalar Relativistic Basis Sets for Third Row Transition Metal Atoms, JCTC, submitted. - Several new basis sets are supported including correlation consistent all electron basis sets for the first row transition metals, core polarization functions for the lighter elements and the large def2-QZVPP basis set of the Karlsruhe group. - The values of the natural constants have been updated to the latest experimental numbers. This should be taken into account upon comparing the results with previous versions. - The manual was partially reworked and updated. - We now support additional platforms. Most noticeably, there are versions of ORCA for the intel Mac as well as for the Power Mac (Universal binary for G4 and 64bit x86) and Solaris (x86_64). The next version to be released later this year will finally feature ECPs, spin-unrestricted CCSD(T) methods, support of new spectroscopic methods together with other improvements. Parallelization of the MRCI and coupled cluster modules is underway. We sincerely hope that you enjoy the program and continue to use it! As always, we greatly enjoy positive as well as negative feedback. With our best regards, Frank Neese & Frank Wennmohs on behalf of the ORCA development team