Advanced Software for the Calculation of Thermochemistry, Kinetics, and Dynamics

This program includes software development for high performance computers designed to efficiently provide reliable thermochemistry, kinetics, and dynamics for large molecular systems. First, electronic structure software will be improved in two areas: (a) extending existing Gaussian-3 theory to Gaussian-4 in order to provide better thermochemistry for larger systems and (b) reducing the scaling characteristics for multireference methods in the COLUMBUS computational chemistry software system. Second, highly parallelized quantum dynamics and quantum kinetics software will be developed. Third, common component architecture techniques will be used to integrate kinetics and electronic structure software into a package that will allow the computation of kinetics information with only a user specification of the reactants.

Institutions Involved

• Argonne National Laboratory
• Sandia National Laboratory

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