Cerius2
together with our approach to obtain c$1 XPi af ff} and 7
χ, - (V5/2)XlS + 1ΧΛ Χ* = lx« + (V3/2)x„
jjS |§§g '
2
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Never before have you been able to do Quantum Mechanics like this! Cerius2 is the revolutionary molecular science software environment that incorporates the entire range of Quantum Mechanics methodologies - a b i n i t i o Hartree Fock, density functional theory, and semi-empirical calculations - in one, consistent, easy-to-use user interface. Leading Quantum Mechanics codes are seamlessly integrated with each other a n d with the unrivaled range of Cerius2 modeling and simulation tools. We call it the Quantum Mechanics Workbench.
The Cerius2 Quantum Mechanics Workbench offers the definitive window to Gaussian92/DFT (designed in collaboration with Gaussian Inc.), full access to the widely used Mopac program, and a unique interface to CASTEP, enabling quantum molecular dynamics calculations on surfaces and solids. All of these programs take advantage of Cerius2's outstanding graphics display and analysis capabilities, enabling you to calculate and visualize transition states, molecular orbitals, reaction pathways, charges, electron densities, and IR normal modes. Call Molecular Simulations today and make the Quantum leap!
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