Hello, A change in allocation has been requested: Requester: sjklipp (Stephen Klippenstein) Project: Brewer_Kinetics Title: Estimation of Monomer Reactivity Ratios and Reaction Constants for Polymer Formation using Quantum Mechanics Description: In this project, DFT and ab initio electronic structure calculations will be used to calculate the reaction rate constants and monomer reaction ratios for the polymerization of Brewer materials. The details of this project, include using GAMESS and other appropriate electronic structure software to optimize monomer and transition state structures and determine the effects of solvent and molecular structure on activation energy and improve the quality of polymer materials. Target milestones are: M1: Geometry optimization using electronic structure calculations for copolymers formed by free radical polymerization M2: Transition state optimization and intrinsic reaction coordinate calculations M3: Investigation of the effect of chain length on activation energy and frequency factor M4: Investigation of solvent effects on reactivity ratios using a continuum solvent model (SMD) Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: We have now passed the initial setup stages of our project and are generating meaningful electronic structure data. With John Low's help we are now making effective use of GAMESS on the cluster. The need to change from GAUSSIAN to GAMESS due to software licensing issues has resulted in somewhat increased CPU needs. As a result, our initial allotment of CPU has been used. At this time we would like to request an additional 100000 CPU hours for this non-proprietary stage of our project. We expect to use that CPU over the next 3 months. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System