Our research group is one of the three winners of the National High Performance Computing (HPC) Hackathon, organized by Intel and Amazon Web Services, under the thematic area of “Chemistry”. The hackathon is part of ongoing efforts by Intel, AWS, and the office of the Principal Scientific Advisor (PSA), India, to port existing computing solutions and optimize them on cloud systems. Our group has won computational time on the AWS cloud, which is worth US$ 10,000. The ideation proposal for the hackathon was developed largely by Dr. Vijay Choyal and Rutvij Pankaj Kulkarni, with guidance from Dr. Sai Gautam Gopalakrishnan.