Sets of Data

• Atomic RHF Wavefunctions-- Roothaan-Hartree-Fock wave functions for He through Xe, of numerical accuracy
• Basis sets: DGauss basis sets, Schaefer,Horn,Ahlrichs: J. Chem. Phys. 97 (1992) 2571 and basis sets from the book Handbook of Gaussian Basis Sets by R. Poirier, R. Kari and I.G. Csizmadia.
• DNA Benchmark-- Test data for AMBER for DNA
• Fullerenes-- Coordinates of fullerenes
• METMOD1 Forcefield-- molecular mechanical parameters and molecular structures developed for modelling of catalytically active tungsten complexes.

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