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

摘要: Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size. focuses on computational methods with reasonable scaling the size system, such as density functional theory (DFT) local second-order Moller–Plesset perturbation theory. The favorable high efficiency make it possible to conduct routine computations involving several thousand orbitals. This performance achieved through a utilization pseudospectral approximation levels parallelization. speed advantages are beneficial applying biomolecular modeling. Additionally, owing its superior wave function guess transition-metal-containing systems, finds applications inorganic bioinorganic chemistry. emphasis larger transition metal elements paves way toward developing use materials science article describes historical new features Jaguar, improved parallelization many modules, innovations pKa prediction, semiempirical corrections nondynamic correlation errors DFT. drug discovery, science, force field parameterization, other areas research reviewed. Timing benchmarks results obtained from most recent code provided. concludes discussion challenges directions future development program. © 2013 Wiley Periodicals, Inc.