In this paper, we introduced a novel calculation method to reproduce deposition profiles in various types of Chemical Vapor Deposition (CVD) reactors. Robust and accurate calculations along with reduced computing cost were achieved by the method. Boundary value problems for estimating diffusion-reaction equations by iterations of numerical integrations were changed into problems of finding the linear combinations consisted of a few "basis functions", which are inherent in the reactors. The coefficients of the linear combinations were optimized by Genetic Algorithms (GA). We could demonstrate the validity of the proposed method using various examples of the reaction mechanisms and conditions.