Pregled bibliografske jedinice broj: 350591
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods // The Journal of chemical physics, 126 (2007), 13; 134108, 9 doi:10.1063/1.2718951 (međunarodna recenzija, članak, znanstveni)
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Naslov
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods
Autori
Hrenar, Tomica ; Werner, Hans-Joachim ; Rauhut, Guntram
Izvornik
The Journal of chemical physics (0021-9606) 126
(2007), 13;
134108, 9
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
VSCF ; VCI ; LCCSD(T) ; anharmonic vibrational frequencies
Sažetak
Local coupled cluster methods were applied for the automated generation of accurate multidimensional potential energy surfaces for a set of test molecules ranging from six to nine atoms. Based on these surfaces anharmonic fundamental frequencies were computed using vibrational self-consistent field and configuration interaction methods. The computed vibrational frequencies are compared to those obtained from similar calculations using conventional coupled cluster methods and to experimental values. The results from local and conventional methods are found to be of similar accuracy and in close agreement with experimental values. In addition, an efficient parallelization of the fully automated surface generation code is presented.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
- MEDLINE
