CCSDT and CCSD(T) Calculations on Model H-Bonded and Stacked Complexes

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SYSNO ASEP	0101121
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Ostatní články
Title	CCSDT and CCSD(T) Calculations on Model H-Bonded and Stacked Complexes
Title	CCSDT a CCSD(T) výpočty modelových vodíkově vázaných a stacked komplexů
Author(s)	Pittner, Jiří (UFCH-W)_{RID, ORCID} Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Source Title	Chemical Physics Letters. - : Elsevier - ISSN 0009-2614 Roč. 390, 4/6 (2004), s. 496-499
Number of pages	4 s.
Language	eng - English
Country	NL - Netherlands
Keywords	basic-set calculations ; energies ; MP2
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z4040901 - UFCH-W
Annotation	The CCSD(T) and CCSDT interaction energies were determined for model planar H-bonded complexes (formamide... form-formamide, formamidine... formamidine) and stacked complexes (ethylene... ethylene, formaldehyde... formaldehyde). Various basis sets from the 6-31G*(0.25) to aug-cc-pVDZ were used. Difference between CCSD(T) and CCSDT interaction energies were small and become negligible (bellow 0.1 kcal/mol) if the aug-cc-pVDZ (or aug-cc-pVDZ/cc-pVDZ) basis set was applied. This result strongly supports the use of the CCSD(T) method for determination of true stabilization energies of extended complexes.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2005

Number of the records: 1