Number of the records: 1

Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications

SYSNO ASEP	0356822
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications
Author(s)	Bhaskaran-Nair, Kiran (UFCH-W) Demel, Ondřej (UFCH-W)_{RID, ORCID, SAI} Pittner, Jiří (UFCH-W)_{RID, ORCID}
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 132, č. 15 (2010), s. 154105
Number of pages	8 s.
Language	eng - English
Country	US - United States
Keywords	clusters ; Mukherjee´s coupled cluster ; quantum chemistry
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA203/07/0070 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40400503 - UFCH-W (2005-2011)
UT WOS	000276971500006
DOI	10.1063/1.3376053
Annotation	We have formulated the multireference Mukherjee's coupled clusters method with triexcitations (MR MkCCSDT) in the linked version and implemented it in the ACES II program package. The assessment of the new method has been performed on the first three electronic states of the oxygen molecule, on studies of singlet-triplet gap in methylene and twisted ethylene, where a comparison with other multireference CC treatments and with experimental data is available. The MR MkCCSDT results show accuracy comparable to which can be achieved with CCSDT in single reference cases. Comparison of the previously developed MkCCSD(T) method with MkCCSDT as a reference suggests, that MkCCSD(T) might be a promising candidate for an accurate treatment of systems where the static correlation plays an important role, at least for situations where small model spaces are sufficient.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2011

Number of the records: 1