Turbomole fast DFT quantum chemistry software

                                           TURBOMOLE

Fast, Accurate DFT & ab initio Quantum Chemistry

                                         TURBOMOLE is one of the fastest and most stable quantum chemistry
                                         codes available. With over 20 years of development on HF, DFT and MP2,
                                         its RI-DFT method is up to 10 times faster than many comparable codes.
                                         TURBOMOLE was developed by Prof. Ahlrich's group at the University of
                                         Karlsruhe to deal with practical applications and large systems (> 100
                                         atoms), and to create accurate COSMO (input) files for COSMOtherm.
                                         It runs on Linux, Windows® Macintosh, and several variants of UNIX, in
                                         serial and parallel.

TmoleX, the graphical user interface for TURBOMOLE, now includes a builder and the ability to submit jobs to remote or queuing-systems, and is available free for Windows, Mac and Linux.

Some of TURBOMOLE’s capabilities:
   • ground and excited states for large systems,
   • energies, gradients, structures (minima & transition states)
   • 2nd derivatives (geometry), and linear response properties
   • IR, Raman, UV-VIS, CD, NMR chemical shifts.
   • DFT and TD-DFT (both with and without RI)
   • (RI-)MP2 and RI-CC2, spin-scaled SCS-MP2 and SCS-CC2
   • SCF (with and without RI)
   • high symmetry (including non-abelian point groups)
   • balanced basis sets: SV[P], TZVP[P], QZVP[P] (H to Rn)
   • COSMO calculations for molecules in solvents
   • creates COSMO files for COSMOtherm

          TURBOMOLE brochure (PDF)
               TURBOMOLE release notes

          Download TURBOMOLE Evaluation
                                (restricted to molecules with 1-10, 50-60, or 110-130 atoms)

          TmoleX 3 Brochure (GUI for TURBOMOLE)
               Download TmoleX 3 (GUI for TURBOMOLE) (Windows, Macintosh & Linux)
               Tutorial for TmoleX 3 (GUI for TURBOMOLE)

TURBOMOLE SALES

     For sales inquiries including pricing and quotations:

     Email Cosmo@CACheResearch.com (North & South America)                              (rest of world sales)

    CAChe Research is COSMOlogic's authorized reseller for TURBOMOLE in the Americas

License options for TURBOMOLE

Group license:   (permanent) unlimited installations for one primary user and their immediate colleagues
                              within a single organizational work group of up to 15 persons that all report to the same
                              immediate manager (or one Professor and his/her staff and students).
Department license:   (permanent) unlimited installations for up to 20 'Groups' within one department.
Site license:   (permanent) unlimited concurrent users & installations within a 3 miles radius for one
                            institution.
Additional Platform: Turbomole licenses are for a single platform (i.e. Windows or Linux or etc.). Additional
                                        platforms cost 20% of the original platform license price, per platform.
Annual Lease: Many of the above licenses are available on annual lease or a 3-year lease-purchase.
Academic single-node license:   single-node for one named user (academic only).
Support:   Annual contract for maintenance, support & updates (MSU) includes periodic SW updates (bug fixes
                    & enhancements), plus email & telephone support for up to 3 trained users. Response time is
                    typically 1 or 2 business days. First year's MSU is included free with product purchase.
TmoleX: The graphical user interface, TmoleX, is available free of charge for Windows, Linux, and Macintosh.

Cuurently supported hardware platforms for TURBOMOLE 6.3 binaries

Recommended Hardware for the TmoleX GUI:

     256 MB RAM(512MB RAM recommended)
     A minimum of 190 MB disk space (Windows), 900 MB disk space (Linux) to install all components
     1024 x 768 minimum display resolution

Originally, TURBOMOLE is a development of the University of Karlsruhe and of the Forschungszentrum Karlsruhe GmbH. Since June 2007 TURBOMOLE is developed and its rights are held by TURBOMOLE GmbH. On 1st October 2005, the coordination, management, and distribution responsibilities for TURBOMOLE were transfered to COSMOlogic GmbH & CoKG. CAChe Research is COSMOlogic's authorized reseller of TURBOMOLE in the Americas.

TURBOMOLE SUPPORT

     Release notes for TURBOMOLE

     User Manual for TURBOMOLE 6.2

     TmoleX 3 (GUI for TURBOMOLE) Free Download (Windows, Macintosh & Linux)

     Release notes for TURBOMOLE 5.10

     User Manual for TURBOMOLE 5.10

     FAQs and Benchmarks for TURBOMOLE

     ________________________________

Bibliography

     Google Scholar listing for "TURBOMOLE"

     TURBOMOLE author (Prof. Dr. Reinhart Ahlrichs) web page

     TURBOMOLE GmbH website

       COSMOlogic's web pages for TURBOMOLE

     COSMO-RS Symposium proceedings (31 March - 1 April 2009)

     ________________________________

Training

     Tutorial for TURBOMOLE 6.2

     Tutorial for TURBOMOLE 5

     Tutorial for TmoleX 3 (GUI for TURBOMOLE) (PDF)

     Tutorial for TmoleX 2.1 (GUI for TURBOMOLE) (PDF)

     Tutorial for TmoleX 1.0 (GUI for TURBOMOLE) (PDF)

     How to generate COSMO files for COSMOtherm

     ________________________________

Support requests

     TURBOMOLE Support Email: turbomole@cosmologic.de

     COSMOlogic telephone support (Germany): 011 49 217 173 1680 (from USA)
            note that Germany is 6 hours ahead of Eastern Standard Time (NY, USA)

Details of Turbomole 6.3 binaries (System)	sysname	serial	para'l	32bit	64bit
Intel EM64T CPUs / Linux Kernel 2.6.x	em64t-[..]	x	x		x
Mac OS X for Intel CPUs	i686-apple[..]	x	x		x
PentiumIV, Xeon / Linux Kernel 2.6.x	i786[..]	x	x	x
SGI Altix (Itanium2/Linux Kernel 2.6.x)	ia64-altix[..]	x	x		x
HP Itanium2 / HP-UX	ia64-hp[..]	x	x		x
IItanium2 / Linux Kernel 2.6.x	ia64-unknown[..]	x	x		x
IBM PowerPC / Linux Kernel 2.6.x	powerpc[..]	x	x		x
IBM Power5, Power6 / AIX 5.3 and newer	rs6000[..]	x	x		x
Windows XP, 2000, Vista, 7	Winnt	x		x
Windows HPC Server 2008, 64bit	Win64	x	x		x
AMD Opteron / Linux Kernel 2.6.x	x86_64-pc[..]	x	x		x

Platform	included binaries
Linux/PC	i786-pc-linux-gnu, em64t-unknown-linux-gnu, x86_64-unknown-linux-gnu
Apple MacOS X (Intel CPUs)	i686-apple-darwin9
Windows	generic IA32 binaries (Pentium4/SSE2 compatible)
Windows 64bit HPC Server 2008	MS Windows High-Performance-Cluster systems (Jan/Feb. 2010)
HP-UX on Itanium2 CPUs	ia64-hp-hpux11
IBM AIX or Linux	rs6000-ibm-aix5.3, powerpc-unknown-linux-gnu
Itanium (SGI Altix & general IA64/Linux)	ia64-altix-linux-gnu, ia64-unknown-linux-gnu