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Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
- 1.0384530 - ÚFCH JH 2013 RIV US eng J - Journal Article
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
R&D Projects: GA ČR GAP208/11/2222
Institutional support: RVO:61388955
Keywords : coupled cluster calculations * electron correlations * excited states
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.164, year: 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.
Permanent Link: http://hdl.handle.net/11104/0215311
Number of the records: 1