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Jaguar

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Jaguar: Rapid ab initio electronic structure package

Jaguar is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems, making it the most practical quantum mechanical tool for solving real-world problems.

The Advantages of ab initio Quantum Mechanics

Even with tremendous advances in molecular mechanical methods, there remain important research questions that cannot be answered without examining in detail a molecule's electronic structure. Also, molecular mechanics methods are limited by their parametrization. For example, conventional force fields either fail to treat metal containing systems, or experience large errors in computed results. High-level quantum mechanics is still the most accurate and most direct way to study these challenging systems, despite the increased computational cost.

An efficient quantum mechanical program is indispensable to the complete arsenal of any researcher who is interested in reactive chemistry, systems containing transition metals, or phenomena that require precise energetics.

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, pK_a, 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.