From owner-chemistry@ccl.net Wed Jul 8 07:11:00 2015 From: "Peter Damian Jarowski peterjarowski]~[gmail.com" To: CCL Subject: CCL: ChemAlive Interface Early Beta Release and Kickstarter Message-Id: <-51516-150708033333-28468-ZVPwqScAmXlHoZYl9Mq1eg++server.ccl.net> X-Original-From: "Peter Damian Jarowski" Date: Wed, 8 Jul 2015 03:33:32 -0400 Sent to CCL by: "Peter Damian Jarowski" [peterjarowski|*|gmail.com] Dear Colleagues: We would like to introduce all of you to the beta release of our ChemAlive platform. In one sentence: The ChemAlive interface is a cloud-based computational tool that delivers highly accurate ab initio analytics for the chemical industry and academia through its in-house automation algorithm and large-scale computational database. Since our company was founded a few months ago, we have been building our platform from the ground up with the strong belief and drive that ab initio computational chemistry has evolved to the point where its accuracy can be offered to the entire chemical community as a standard tool rather than a skill resigned to use by experts. This is accomplished through robust automation and level selection. Underneath this utility we aim to build the largest computational chemistry database in the world (using our unique algorithms) that will serve as a storehouse for optimized structures, frequencies and wavefunctions at a variety of levels. The goal is to connect this database across the entire community (chemical suppliers, industry, education and academia) to reduce calculation redundancy and to speed up scientific investigation by pre-computation. A and B are already computed and they lead to novel C; half the job is already done for you. That is the idea. There is the possibility to help us right now in achieving our goals by contributing to our Kickstarter, which aims to finance the storage on the cloud of our database. Here is the link: https://www.kickstarter.com/projects/7934828/chemalive-database-10000-for-134000-molecules You can also visit the tester platform here if you are interested, please use Firefox to run the interface: http://chemalive.bigbox.info/ChemAlive_app/ChemAlive_Website/ChemAlive_Interface/ChemAlive_Interface.html The current version is meant to provide look and feel for the interface and, actually, does not perform high-level calculations yet, but is restricted to semi-empirical calculations on our local server (in Lyon, France). We believe the main ideas are represented by the current version and hope you will see using it as an opportunity to affect its further development into a marketable and more powerful tool. We are happy to receive details of failed calculations and sticky issues and also general comments. Drs. Peter Jarowski and Laetitia Bomble, ChemAlive, SA From owner-chemistry@ccl.net Wed Jul 8 07:46:00 2015 From: "Karuppusamy M samytamizhan!A!gmail.com" To: CCL Subject: CCL: TiO2 cluster formation by Dmol3 Message-Id: <-51517-150708061206-9814-3Ig0sl4p6kGNFQiA7BdXcQ(~)server.ccl.net> X-Original-From: "Karuppusamy M" Date: Wed, 8 Jul 2015 06:12:05 -0400 Sent to CCL by: "Karuppusamy M" [samytamizhan..gmail.com] Dear CCL community, I am looking for the theory based paper for constructing TiO2 cluster or slab to the adsorption of organic molecules for solar cell applications. For your kind information, I have two carboxylic acid to bind on TiO2. Is there any reference if you have come across, share with me. I am looking forward. Thanks.... ---------- with regards, Karuppu From owner-chemistry@ccl.net Wed Jul 8 13:59:00 2015 From: "Mikael Johansson mikael.johansson%x%iki.fi" To: CCL Subject: CCL: Transforming orbitals between QC programs Message-Id: <-51518-150708135719-2486-GnEPs5laP+5HJKFl1IeilA:-:server.ccl.net> X-Original-From: Mikael Johansson Content-Type: text/plain; format=flowed; charset=US-ASCII Date: Wed, 8 Jul 2015 20:57:11 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson^_^iki.fi] Hello All, Is anyone aware of an utility to transform molecular orbital files between different quantum chemistry codes? Perhaps there is a library or tool or something out there that I have missed. For the present case, I would need to transform converged Turbomole orbital files to NWChem movecs format, but perhaps the simplest way would be via the Molden format. There's plenty of tools around for producing Molden format from various codes, but my search for the reverse has turned out empty. For general purpose and future needs, I'd be very happy to hear about any and all different conversion tools/scripts that exist! Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/ From owner-chemistry@ccl.net Wed Jul 8 14:59:00 2015 From: "Wilfred Ho wilfred.ho:+:mail.utoronto.ca" To: CCL Subject: CCL:G: ADMP with gen basis Message-Id: <-51519-150708121310-11325-xX9d02LYkOmlbs7AsHosUw{:}server.ccl.net> X-Original-From: "Wilfred Ho" Date: Wed, 8 Jul 2015 12:13:09 -0400 Sent to CCL by: "Wilfred Ho" [wilfred.ho],[mail.utoronto.ca] I was wondering how to use ADMP and gen together in gaussian calculations. I am doing a calculation where I need different basis sets on water and the metal and it appears that ADMP is reading my basis as an input. As a result, I get the following error. IAtGet: Unknown atom type Error termination via Lnk1e in /usr/localnfs/gaussian/g09-c1/g09/l121.exe Is it possible to use gen and ADMP together? From owner-chemistry@ccl.net Wed Jul 8 15:34:00 2015 From: "Giuseppe Mallia malliagiuseppe]|[googlemail.com" To: CCL Subject: CCL:G: MSSC2015 - Ab initio Modelling in Solid State Chemistry Message-Id: <-51520-150708132358-312-pbg2xXEkhUVlZ6sMJCyvtg---server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Wed, 8 Jul 2015 13:23:57 -0400 Sent to CCL by: "Giuseppe Mallia" [malliagiuseppe,+,googlemail.com] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ==> MSSC2015 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL (New Users) http://www.imperial.ac.uk/mssc2015 London (UK), September 14-18, 2015 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2015 Ab initio Modelling in Solid State Chemistry http://www.imperial.ac.uk/mssc2015 London Edition (New Users): London (UK), 14 - 18 September 2015 Directors: L. Bernasconi - N.M. Harrison - G. Mallia The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, are organizing the 2015 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. Registration is open. Extended deadline for payment of early bird fees: Friday 31st July Deadline for payment of standard fees: Friday 28th August ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ CRYSTAL14 The latest version of CRYSTAL is available at the Crystal Solutions web site. CRYSTAL is a general-purpose program for the study of crystalline solids. It computes the electronic structure of periodic systems (3D, 2D, 1D) within Hartree Fock, density functional or various hybrid HF/DFT approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality. Space group symmetry is also fully exploited. CRYSTAL14 is a major release and the most relevant new features are: - Static first- and second-hyperpolarizability and the corresponding electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme - Improved phonon dispersion calculation (phonon band structure and DOSs, ADPs and Debye-Waller factors, ...) - Raman and IR intensities through a CPHF/KS approach - Automated calculation of the piezoelectric and photoelastic tensors of crystalline systems - New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids - Automatic generation of fullerene-like structures - New tools to model low-dimensionality systems (nanorods, nanoparticles,...) - New tools for the treatment of solid solutions - Improved Massive-parallel version (MPPcrystal - distributed memory) - Internal interface to CRYSCOR for electronic structure calculations of 1D-, 2D- and 3D-periodic non-conducting systems at the L-MP2 correlated level and Double-Hybrids - Internal interface to TOPOND for topological analysis of the charge density Binaries are available for different platforms. For an easier installation on Linux, RPM and DEB packages are now available. For further information: CRYSTAL web site: www.crystal.unito.it Crystal Solutions web site: www.crystalsolutions.eu Contacts: info()crystalsolutions.eu ; crystal()unito.it