Electronic structure calculations and dynamics simulations in chemical reactions: quantum chemistry at Beijing Normal University

This review is for the occasion of 120th anniversary of Beijing Normal University (BNU) and 110th anniversary of the school of chemistry at BNU．We outline the major works done by the BNU group of quantum chemistry, specifically in the field of theoretical and computational chemistry．Chemical bond theory and self-consistent field molecular orbitals are reviewed, with emphasis on pathways of thermochemical reactions, energy decomposition scheme, as well as ab initio molecular orbital calculations with pseudo-potential approximation．Multi-state intersections and related nonadiabatic effects, key issues in theoretical and computational photochemistry are described, with photo-dissociation of carbonyl compound as an example．We speculate on the future of quantum chemistry in the age of quantum computers．