Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00377992" target="_blank" >RIV/61388955:_____/12:00377992 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.cplett.2012.05.064" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2012.05.064</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cplett.2012.05.064" target="_blank" >10.1016/j.cplett.2012.05.064</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes

Popis výsledku v původním jazyce

Multireference Coupled Cluster (MRCC) methods are essential for accurate descriptions of molecular systems with degenerate states. However, their use has been hampered by their high computational cost, which can be alleviated with scalable MRCC codes. Exploiting large computational resources our recent parallelization work has demonstrated MRCC on chemically relevant molecules within practical per core resource constraints. We report on parallel implementations of Mukherjee?s MRCC (MR MkCCSD) and Brillouin-Wigner MRCC (MR BWCC) models. Especially abstracting a methyl-group from dodecane, and singlet-high-spin splittings in naphthyne isomers and polycarbenes demonstrate systems with significant multireference character and size that currently can be handled.

Název v anglickém jazyce

Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes

Popis výsledku anglicky

Multireference Coupled Cluster (MRCC) methods are essential for accurate descriptions of molecular systems with degenerate states. However, their use has been hampered by their high computational cost, which can be alleviated with scalable MRCC codes. Exploiting large computational resources our recent parallelization work has demonstrated MRCC on chemically relevant molecules within practical per core resource constraints. We report on parallel implementations of Mukherjee?s MRCC (MR MkCCSD) and Brillouin-Wigner MRCC (MR BWCC) models. Especially abstracting a methyl-group from dodecane, and singlet-high-spin splittings in naphthyne isomers and polycarbenes demonstrate systems with significant multireference character and size that currently can be handled.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GAP208%2F11%2F2222" target="_blank" >GAP208/11/2222: Explicitně korelované multireferenční metody spřažených klastrů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemical Physics Letters

ISSN

0009-2614

e-ISSN

—

Svazek periodika

542

Číslo periodika v rámci svazku

23 July

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

128-133

Kód UT WoS článku

000306234700025

EID výsledku v databázi Scopus

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