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Software Collection Details

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Emerson Center has in its pocession the following powerful system and application software packages:

Powerful molecular structure codes such as: Gaussian-03; Molpro 2006.1; Gamess-US-2006 (parallel) interfaced with TINKER 4.2 for flexible description of solvent effects on molecular interactions; DALTON 2.0 suitable for high accuracy spectroscopic predictions; ACES-II; ACES-II(M) version from the developers in Mainz, Germany; VASP (parallel); Turbomole; Hondo_8.4; Cadpac_5.2; Molcas_4.0; and many others.

Molecular Modeling codes: Amber-6.0; Cerius_2/3.x (we have license only to the following modes: Visualizer, Crystal Builder, Minimizer, Open Force Field, Gaussian Interface, Force Field Editor and Dynamics); HyperChem_4.5; TINKER 4.3 suite of molecular design codes

Visualization Codes: Spartan-4.0; Molden-3.4; Molecule-2.4 (for Macintosh only); GaussView_2.08; xmakemol for Linux available on Fire.

We also provide two powerful databases to our users: Quantum Chemistry Literature Data Base, QCLDB (version of year 2000), including more than 53,000 literature, and MDL (Molecular and Reactions DataBase, version year 2000)

Gaussian-03 Molpro-06 Gamess-US-06 ACES-II (M)
Columbus Turbomole NWChem Dalton 2.0
Amber 6.0 Jaguar VASP TINKER 4.3
MM3 Octopus 1.3 GROMACS 3.3 RIOTS
MATLAB R6a Molden 3.4 Mathematica 5.2 Sybil 6.7
QCLDB 99      


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