Simulated Raman Spectral Analysis of Organic Molecules

摘要

Raman spectroscopy is commonly used in chemistry and biology. As vibrational information is specific to the chemical bonds, Raman spectroscopy provides fingerprints to identify the type of molecules in the sample. In this paper, we simulate the Raman spectrum of organic and inorganic materials by GAMESS and GAUSSIAN on our high-performance cluster. By using MPI (message passing interface), we are able to run the codes in parallel. From our simulations, we will set up a database that allows search algorithms to quickly identify N-H and O-H bonds in different materials.