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Transferability of anharmonic force fields in simulations of molecular vibrations

SYSNO ASEP	0346353
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Transferability of anharmonic force fields in simulations of molecular vibrations
Author(s)	Parchaňský, V. (CZ) Bouř, Petr (UOCHB-X)_{RID, ORCID}
Number of authors	2
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 133, č. 4 (2010), 044117/1-044117/10
Number of pages	10 s.
Language	eng - English
Country	US - United States
Keywords	ab initio ; anharmonic force fiels ; vibrations ; transferability
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	IAA400550702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000280854600019
DOI	10.1063/1.3464759
Annotation	Ab initio, anharmonic force fiels, vibrations, transferability Anotace E: Automatic transfer schemes including cubic, two and three atomic quartic force constants were developed and implemented.The results confirm that the transfer can significantly speed up computations of anharmonic vibrational energies.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2011

Number of the records: 1