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Jaguar


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OS: Linux, Windows





Features:

High performance: Jaguar proceeds much faster than conventional ab initio programs, making it possible to carry out many more calculations within the same time frame.

Real-world systems: Jaguar scales well with molecular size, allowing it to be applied to larger, real-world problems without having to unrealistically reduce the size of the chemical system under study.

Higher accuracy: Jaguar's performance advantage makes possible the application of higher levels of theory, resulting in more accurate energies and properties. Jaguar models important solvent effects by applying a self-consistent reaction field (SCRF).

Chemical properties: Jaguar computes a comprehensive array of molecular properties including NMR, IR, pKa, partial charges, multipole moments, polarizabilities, molecular orbitals, electron density, electrostatic potential, Mulliken population, and NBO analysis.

Potential energy surface: Jaguar maps reaction coordinates between reactants, products, and transition states; Jaguar also generates potential energy surfaces with respect to variations in internal coordinates.


Link: http://www.schrodinger.com


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