Can Ordinary Single-Reference Coupled-Cluster Methods Describe Potential Energy Surfaces with Nearly Spectroscopic Accuracy? The Renormalized Coupled-Cluster Study of the Vibrational Spectrum of HF

Name: Can Ordinary Single-Reference Coupled-Cluster Methods Describe Potential Energy Surfaces with Nearly Spectroscopic Accuracy? The Renormalized Coupled-Cluster Study of the Vibrational Spectrum of HF
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Piecuch, P.; Kucharski, S. A.; Špirko, Vladimír; Kowalski, K.

Number of the records: 1

Can Ordinary Single-Reference Coupled-Cluster Methods Describe Potential Energy Surfaces with Nearly Spectroscopic Accuracy? The Renormalized Coupled-Cluster Study of the Vibrational Spectrum of HF

1.

SYSNO ASEP	0181304
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Ostatní články
Title	Can Ordinary Single-Reference Coupled-Cluster Methods Describe Potential Energy Surfaces with Nearly Spectroscopic Accuracy? The Renormalized Coupled-Cluster Study of the Vibrational Spectrum of HF
Author(s)	Piecuch, P. (US) Kucharski, S. A. (PL) Špirko, Vladimír (UFCH-W) Kowalski, K. (US)
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 115, č. 13 (2001), s. 5796-5804
Number of pages	9 s.
Language	eng - English
Country	US - United States
Keywords	quadruply excited clusters ; full CCSDT model ; molecular electronic-structure
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 renormalized (R) and completely renormalized (CR) CCSD(T) and CCSD(TQ) methods have been used to obtain the potential energy function and the vibrational spectrum of the HF molecule.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2002

Number of the records: 1