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MSC'99 Poster P1: 18 & 19 March 1999

Advances in the Jaguar Quantum Chemistry Software

Daniel T. Mainz, Richard P. Muller & William A. Goddard III

Materials and Process Simulation Center, Caltech, Pasadena, CA 91125

Presentation Materials:

Abstract:

Ab initio quantum chemistry methods are among the most important tools scientists have in addressing questions of molecular stability, structure, reactivity, spectroscopy and thermodynamic properties. The Jaguar suite of ab initio programs is presented here. Based on the pseudospectral numerical integration technique, Jaguar formally scales as O(N3) compared to the O(N4) performance of conventional quantum chemistry programs; numerical cutoffs, analytical corrections and length scales algorithms improve Jaguar's accuracy and efficiency as well. A summary is provided of its features, including solvation, perturbation methods to include electron correlation, density-functional theory, optimization to minimum and transition-state structures, and vibrational frequency calculations. The upcoming version 4.0 release adds computational parallelization, unrestricted spin-orbitals in HF and DFT calculations, and analytical second derivatives of effective core potentials, all of which greatly contribute to the program's usefulness in academic and industrial research. Finally, recently added features being developed at MSC in collaboration with Schrödinger, Inc. are discussed, which improve wavefunction convergence and add postprocessing analysis tools to better understand molecular structure and bonding.

Funding: NSF/NPACI, DOE/ASCI

Figure 1: Performace of conventional (G92) and Jaguar (PS) SCF calculations. Pseudospectral and Localized MP2 methods provide substantially better scaling with system size.

 

Figure 2: Scaling performance of parallel Jaguar HF convergence of the 740 basis function molecule BPH. The MPI programming standard is used throughout enabling ports to every modern class of parallel supercomputers.

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