New computational algorithms and molecular structure studies

Abstract

Computational chemistry is an independent research area and has become a powerful tool in other research fields, especially chemistry, biology and interdisciplinary subjects. Predicting energy and other related properties of molecular accurately within in a short time period is a rigorous task in computational chemistry. In this thesis, new computational algorithms for predicting energies and evaluating vibrational frequencies for large molecular systems are developed and some interesting molecular structures are well theoretical studied.