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The program is employed in both the biological and materials science communities for calculations on large systems, particularly in pharmaceutical applications and modeling of enzymatic reactions.
, The scaling with system size and prefactors in these methods are reasonable, which enables practical calculations for systems containing hundreds of atoms.
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The focus of the present code is on density functional theory (DFT) and local second-order perturbation theory (LMP2). A distinguishing characteristic of Jaguar is that computational efficiency for large systems has been implemented in it via the use of the pseudospectral (PS) method, a numerical approach to the calculation of the Coulomb and exchange terms, which provides particularly significant advantages for the computation of exact exchange terms.
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Currently Jaguar is commercial software produced and maintained by Schrödinger Inc.
The Jaguar ab initio electronic structure program has been developed over the past 20 years with the goal of treating large systems with accurate quantum chemical methods. The article concludes with a discussion of challenges and directions for future development of the program. Timing benchmarks and other results obtained from the most recent Jaguar code are provided. Jaguar applications in drug discovery, materials science, force field parameterization, and other areas of computational research are reviewed. The article describes the historical and new features of Jaguar, such as improved parallelization of many modules, innovations in ab initio pKa prediction, and new semiempirical corrections for nondynamic correlation errors in DFT. The emphasis on larger systems and transition metal elements paves the way toward developing Jaguar for its use in materials science modeling. Additionally, owing to its superior wave function guess for transition-metal-containing systems, Jaguar finds applications in inorganic and bioinorganic chemistry. The speed advantages are beneficial for applying Jaguar in biomolecular computational modeling. This performance is achieved through a utilization of the pseudospectral approximation and several levels of parallelization. The favorable scaling of the methods and the high efficiency of the program make it possible to conduct routine computations involving several thousand molecular orbitals. Jaguar focuses on computational methods with reasonable computational scaling with the size of the system, such as density functional theory (DFT) and local second-order Møller–Plesset perturbation theory. Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size.