The HOMO of an Alq3 dimer extracted from the b-crystal structure unit is shown at left and the LUMO is shown at right. With Jaguar, charge transport parameters for organic semiconductors, such as this Alq3 dimer, can be computed.
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 chemical 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.
Download our Review Article on Jaguar published in the International Journal of Quantum Chemistry.
Download the Schrödinger Suite now to try out the software.