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TOPIC: Development and Application of Quantum Chemical Methods

Local multireference coupled cluster methods

2015-2017

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 Ondřej, Ph. D.

    Department: Department of Theoretical Chemistry
    Phone: (+420) 26605 3266
    Fax: (+420) 286582307
    E-mail: ondrej.demelatjh-inst.cas.cz
    Room: 103


http://www.rvvi.cz/cep?ss=detail&n=0&h=GJ15-00058Y


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