NSF Award
9212619
9212619 Baldridge This is a Research Opportunities for Women (ROW) award to Dr. Kim Baldridge at the San Diego Supercomputer Center (SDSC). Computational chemistry is an area constantly in demand of faster, more efficient tools to model chemical reactions. This is of growing importance as more and more researchers meld experiment with theory in order to elucidate more fully information concerning complex reactions. The study of reaction mechanisms and the prediction of rate constants by semi-empirical and ab initio methods is limited by the computational effort needed to calculate reactive potential energy surfaces(PESs). The advances made in the calculation of energy gradients and higher order derivatives of potential surfaces however, have been an important factor in reducing this effort, in particular by allowing efficient calculation of the potential along a minimum energy reaction path(MEP). This raises the question of the accuracy with which the MEP for a reaction must be calculated in order to obtain a reaction path representation well enough converged to calculate accurate thermal rate constants. The answer highly depends on the size of the molecular system and the complexity of the chemical reaction. Dr. Baldridge's proposal addresses these problems at the algorithmic level and, via parallelization, at the hardware level. She proposes to build on work already undertaken in order to complete the redevelopment of a much needed computational chemistry package (MOPAC) for the parallel computing environment. MOPAC is a widely used semi- empirical quantum chemistry code for the study of chemical reactions.
