Number of the records: 1
Uncoupled multireference state-specific Mukherjee's coupled cluster method with triexcitations
- 1.
SYSNO ASEP 0356821 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Uncoupled multireference state-specific Mukherjee's coupled cluster method with triexcitations Author(s) Demel, Ondřej (UFCH-W) RID, ORCID, SAI
Bhaskaran-Nair, Kiran (UFCH-W)
Pittner, Jiří (UFCH-W) RID, ORCIDSource Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 133, č. 13 (2010), s. 134106Number of pages 8 s. Language eng - English Country US - United States Keywords clusters ; triexcitations ; ab initio quantum chemistry Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/07/0070 GA ČR - Czech Science Foundation (CSF) GPP208/10/P041 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000282699800009 DOI 10.1063/1.3495679 Annotation We have developed the uncoupled version of multireference Mukherjee's coupled cluster method with connected triexcitations. The method has been implemented in ACES II program package. The agreement between the uncoupled and the standard version of Mukherjee's multireference coupled cluster method has been reported previously at the singles and doubles level by Das et al. [J. Mol. Struct.: THEOCHEM 79, 771 (2006); Chem. Phys. 349, 115 (2008)]. The aim of this article is to investigate this method further, in order to establish how its performance changes with the size of the basis set, size of the model space, multireference character of different molecules, and inclusion of connected triple excitations. Assessment of the new method has been performed on the singlet methylene, potential energy curve of fluorine molecule, and third b (1)Sigma(+)(g) electronic state of oxygen molecule. 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