Commersial - Software
SOFTWARE
- GAUSSIAN 03
- Gaussian 03 can predict energies, molecular structures,
vibrational frequencies and numerous molecular properties for
systems in the gas phase and in solution, and it can model both
their ground state and excited states. Chemists can apply these
fundamental results to their own investigations, using Gaussian
03 to explore chemical phenomena like substituent effects,
reaction mechanisms, and electronic transitions.
- MOLPRO
- Molpro is a complete system of ab initio programs for molecular
electronic structure calculations, designed and maintained by H.-J. Werner
and P. J. Knowles, and containing contributions from a number of other
authors. As distinct from other commonly used quantum chemistry packages,
the emphasis is on highly accurate computations, with extensive treatment
of the electron correlation problem through the multiconfiguration-reference
CI, coupled cluster and associated methods. The recently developed explicitly
correlated coupled-cluster methods yield CCSD(T) results with near basis set
limit accuracy already with double-ζ or triple-ζ basis sets, thus reducing
the computational effort for calculations of this quality by two orders of
magnitude. Using local electron correlation methods, which significantly
reduce the increase of the computational cost with molecular size, accurate
ab initio calculations can be performed for much larger molecules than with
most other programs.
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TURBOMOLE
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TURBOMOLE is a quantum chemical program package, initially developed in the group of
Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe and at the
Forschungszentrum Karlsruhe. Until 2007 the main development of the program was
conducted by students and postdoctoral researches in the group of Ahlrichs,
who usually changed their field of work after leaving the group. Therefore, the code
was well localized at and, consequently, owned by the University of Karlsruhe.
However, in the last years the situation has changed. Reinhart Ahlrichs is retired
now and several people, who started their work with TURBOMOLE in Karlsruhe, still
make significant contributions and feel responsible for the program, but do no longer
reside in Karlsruhe. It was thus necessary to arrange the development of TURBOMOLE
in a different manner, namely as a company.
In 2007, the TURBOMOLE GmbH (Ltd) was founded by the main developers of the program:
R. Ahlrichs, F. Furche, C. Hattig, W. Klopper, M. Sierka and F. Weigend. The company
took over the responsibility for the coordination of the scientific development of
the program, to which it holds all copy and intellectual property rights.
Local candidate users of these packages should contact