Cerius2 Quantum Mechanics Workbench

Cerius2 Quantum Mechanics Workbench integrates the entire range of QM methods. Ab initio, semi-empirical, and density functional calculations predict properties including molecular structure, energetics and charge distribution. Modeling tools help calculation set up. High quality graphics display of results assists analysis. The Workbench interfaces to three leading quantum programs Mopac, Gaussian92/DFT, and CASTEP.

Brenda Pfeiffer

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