Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

0384530 - ÚFCH JH 2013 RIV US eng J - Článek v odborném periodiku
Brabec, Jiří - Bhaskaran-Neir, K. - Govind, N. - Pittner, Jiří
Communication: Application of state-specific multireference coupled cluster methods to core-level excitations.
Journal of Chemical Physics. Roč. 137, č. 17 (2012), s. 171101. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA ČR GAP208/11/2222
Institucionální podpora: RVO:61388955
Klíčová slova: coupled cluster calculations * electron correlations * excited states
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.164, rok: 2012

The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism.
Trvalý link: http://hdl.handle.net/11104/0215311