Number of the records: 1

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

SYSNO ASEP	0384530
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
Author(s)	Brabec, Jiří (UFCH-W)_{RID, ORCID} Bhaskaran-Neir, K. (US) Govind, N. (US) Pittner, Jiří (UFCH-W)_{RID, ORCID}
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 137, č. 17 (2012), s. 171101
Number of pages	4 s.
Language	eng - English
Country	US - United States
Keywords	coupled cluster calculations ; electron correlations ; excited states
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GAP208/11/2222 GA ČR - Czech Science Foundation (CSF)
Institutional support	UFCH-W - RVO:61388955
UT WOS	000310854000001
DOI	10.1063/1.4764355
Annotation	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.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2013

Number of the records: 1