TOPIC: Development and Application of Quantum Chemical Methods
Local multireference coupled cluster methods
GJ15-00058Y, Grant Agency of the Czech Republic
Multireference coupled cluster metod is known to be an efficient way how to treat both static and dynamical correlation at the ab initio level. However, its applicability is limited by high computational cost, originating from the steep scaling of the coupled cluster method. A well known way how to decrease the scaling are the local methods. In this way, linear scaling has been achieved for many approaches, including CC method. This project proposes development and implementation of local multireference coupled cluster methods that treat large molecules of increasingly complex multireference character.
Keywords in English:
coupled cluster, multireference methods, local methods
Mgr. DEMEL OndĹ™ej, Ph.D.
Department: Department of Theoretical Chemistry
Phone: (+420) 26605 3266
Fax: (+420) 286582307