Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences

Abstract

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size. Jaguar focuses on computational methods with reasonable computational scaling with the size of the system, such as density functional theory (DFT) and local secondorder Mïller-Plesset perturbation theory. 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. This performance is achieved through a utilization of the pseudospectral approximation and several levels of parallelization. The speed advantages are beneficial for applying Jaguar in biomolecular computational modeling. Additionally, owing to its superior wave function guess for transition-metalcontaining systems, Jaguar finds applications in inorganic and bioinorganic chemistry. The emphasis on larger systems and transition metal elements paves the way toward developing Jaguar for its use in materials science modeling. 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. Jaguar applications in drug discovery, materials science, force field parameterization, and other areas of computational research are reviewed. Timing benchmarks and other results obtained from the most recent Jaguar code are provided. The article concludes with a discussion of challenges and directions for future development of the program.

Crystal structure of the adenosine A 2A receptor bound to an antagonist reveals a potential allosteric pocket

“…The Percepta software predicted that the NH moiety of the linker group that is closest to the aminotriazole ring is the most basic. This protonated form of the ligand in the RX structure was then submitted for a quantum mechanical (QM) optimization calculation using Jaguar version 8.4 (29). The QM calculation was performed using the B3LYP density functional theory (DFT) method with the 6-31G** basis set and the Poisson-Boltzmann Finite water solvation model, and XYZ Cartesian constraints were applied to all of the heavy atoms of the ligand with the exception of the linker region to help relieve apparent intramolecular strains within the linker region.…”

Theoretical Determination of the pK a Values of Betalamic Acid Related to the Free Radical Scavenger Capacity: Comparison Between Empirical and Quantum Chemical Methods

“…Jaguar [35,36] uses a combination of correlated ab initio quantum chemistry, a self-consistent reaction field (SCRF) continuum treatment of solvation and empirical corrections to repair deficiencies in both the ab initio and continuum solvation models. Jaguar calculates the pK a values using the thermodynamic cycle as shown in Fig.…”

The ReaxFF reactive force-field: development, applications and future directions

“…Still, eReaxFF significantly underestimates the EA of ethylene and propene compared with experimental data. 142 To further investigate this discrepancy, we performed DFT calculations with the M06-2X functional (aug-cc-pVTZ basis set) implemented in Jaguar 7.5, 143 which shows that DFT also underestimates the EA of these two species.…”