Computational Prediction of Kinetic Rate Constants
Final technical rept., Aug 2005-Nov 2006
SCIENTIFIC APPLICATIONS AND RESEARCH ASSOCIATES INC CYPRESS CA
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Report developed under SBIRSTTR contract for Topic AF05-T010. The purpose of these efforts was to develop seamless, easy to use, efficient code to calculate electronic wave functions and potential energy surfaces of molecules and predict kinetic rate constants for reactions a priori. Given that an already existing software package, called POLYRATE, contained most of the capabilities desired for this Phase I, early on it was proposed to achieve the required level of calculations by marking modifications to an interface for models to be input into POLYRATE.
- Physical Chemistry
- Computer Programming and Software