Abstract With the advancement of computational power,computational chemistry has become a central tool in modern chemical research.This paper emphasizes the necessity of offering Computational Chemistry courses in higher education institutions with chemistry-related disciplines.Using the molecular potential energy surface as a guiding thread,we construct a core knowledge framework encompassing gas/liquid phases and ground/excited states.Through a teaching design that integrates theoretical derivation with software application,students can connect knowledge from inorganic chemistry,organic chemistry,physical chemistry,and structural chemistry,thereby enhancing their ability to solve practical problems.
LI Hai-Bei, XU Xiu-Shang, YANG Jin-Yi. Construction of Undergraduate Computational Chemistry Core Content Guided by Molecular Potential Energy Surfaces[J]. Chinese Journal of Chemical Education, 2026, 47(2): 18-25.
