From owner-chemistry@ccl.net Wed Jul 20 11:18:00 2011 From: "Turbomole Support Team turbomole[*]cosmologic.de" To: CCL Subject: CCL: TURBOMOLE 6.3 released Message-Id: <-45118-110720100258-5627-QYz9EfEQswUHZnTkqbt9iw~~server.ccl.net> X-Original-From: Turbomole Support Team Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Wed, 20 Jul 2011 16:02:44 +0200 MIME-Version: 1.0 Sent to CCL by: Turbomole Support Team [turbomole(!)cosmologic.de] Dear CCL Colleagues, TURBOMOLE: New Release 6.3 Enhancements include: - parallel version for multi-core/SMP systems for: -- 2nd analytic derivatives (frequencies) for HF, DFT and RI-DFT -- CCSD and CCSD(T) energies including symmetry -- UV/Vis, CD spectra and TDDFT/CC2/ADC(2) analytic gradients - restartable analytic frequency calculations - COSMO solvation model for TDDFT spectra - DFT + Dispersion in its latest version from the Grimme group - explicitly correlated CCSD(F12*) For further details see: *TURBOMOLE*: http://www.cosmologic.de/index.php?cosId=3050&crId=3 *TmoleX (GUI)*: The new release also includes the latest version of the graphical user interface TmoleX 3.2 as a free add-on to Turbomole with improved support for remote jobs (use TmoleX on your Windows, Mac or Linux desktop and run the jobs on remote Linux/Unix/MacOS machines and/or submit them to a queuing system on a remote Linux/Unix cluster). http://www.cosmologic.de/index.php?cosId=3015&crId=3 For licensing options and pricing contact your local supplier at http://www.cosmologic.de/index.php?cosId=1200&crId=1 Demo and time limited evaluation versions are available. Best regards, Uwe Huniar on behalf of the Turbomole Support Team