Jaguar Datasheet


Ever since its inception, Jaguar was designed with one goal in mind — to help researchers solve practical, real-world problems. To meet this goal, Jaguar’s development has focused on performance and scientific accuracy. Furthermore, Jaguar is easy to use — with a world-class graphical interface and automated workflows that guide new users through complex ab initio quantum mechanics (QM) analyses for a vast range of chemical systems. Jaguar is fully integrated into Schrödinger’s suites of scientific solutions, making interoperability with other programs seamless.



Key Advantages

Jaguar specializes in fast electronic structure predictions for molecular systems of medium and large size via the use of the pseudospectral (PS) method1 and computational strategies that scale reasonably as system size grows, in particular density functional theory (DFT). Jaguar supports parallel computation through OpenMP to further take advantage of modern hardware improvements. 

Significant ongoing efforts have been devoted to improving the accuracy of predictions including the transition metal initial guess wavefunction algorithm, recent advances in pKa predictions, and enabling access to machine learning potentials (MLP). 

Schrödinger has devoted and continues to devote development resources to enhance Jaguar’s feature set and to improve Jaguar’s robustness and performance. To date, Jaguar has made significant contributions in both life and materials science research, and we invite you to learn more about Jaguar in a published review article in the International Journal of Quantum Chemistry.2



Software and services to meet your organizational needs

Software Platform

Deploy digital materials discovery workflows with a comprehensive and user-friendly platform grounded in physics-based molecular modeling, machine learning, and team collaboration.

Research Services

Leverage Schrödinger’s expert computational scientists to assist at key stages in your materials discovery and development process.

Support & Training

Access expert support, educational materials, and training resources designed for both novice and experienced users.