Liakh D. The coupled-cluster theory in ab initio calculations of potential energy surfaces for small molecules

Investigation objects: small molecules as models for describing breaking/formation of chemical bonds. Purpose: to develop an effective approach for calculating potential energy surfaces with chemical accuracy (? kcal/mol) on the base of the coupled cluster theory. Methods: multireference coupled cluster theory, configuration interaction theory. Results: Dynamics of changing of wave function structure and complexity with respect to bond stretching has been studied. An effective approach for building a proper wave function has been suggested. The approach is capable for describing breaking/formation of chemical bonds with chemical accuracy. Application: the quantum-chemical approaches for modeling breaking/formation of chemical bonds and building appropriate potential energy surfaces have been adopted within the course “Applied Quantum Chemistry” at the department of chemistry of V.N. Karazin Kharkiv National University.