Počet záznamů: 1
Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications
- 1.
SYSNO ASEP 0356822 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications Tvůrce(i) Bhaskaran-Nair, Kiran (UFCH-W)
Demel, Ondřej (UFCH-W) RID, ORCID, SAI
Pittner, Jiří (UFCH-W) RID, ORCIDZdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 132, č. 15 (2010), s. 154105Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova clusters ; Mukherjee´s coupled cluster ; quantum chemistry Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/07/0070 GA ČR - Grantová agentura ČR CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000276971500006 DOI 10.1063/1.3376053 Anotace We have formulated the multireference Mukherjee's coupled clusters method with triexcitations (MR MkCCSDT) in the linked version and implemented it in the ACES II program package. The assessment of the new method has been performed on the first three electronic states of the oxygen molecule, on studies of singlet-triplet gap in methylene and twisted ethylene, where a comparison with other multireference CC treatments and with experimental data is available. The MR MkCCSDT results show accuracy comparable to which can be achieved with CCSDT in single reference cases. Comparison of the previously developed MkCCSD(T) method with MkCCSDT as a reference suggests, that MkCCSD(T) might be a promising candidate for an accurate treatment of systems where the static correlation plays an important role, at least for situations where small model spaces are sufficient. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
Počet záznamů: 1