An activity to realize molecular design based on the cooperation between data science and computational science

Abstract

This talk addresses an activity to realize molecular design based on the cooperation between data science and computational science. I extracted Z matrix from the output of Gaussian 09 structural optimization job via a Perl program and replaced Z matrix with it in original input data. I could run Gaussian 09 normally with the replaced Z matrix autlmatically so that I will explain the technical detail of the implementation.