Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes
Result description
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.
Keywords
multireference Coupled Cluster (MRCC) methodsmolecular systemspolycarbenes
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes
Original language description
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.
Czech name
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
GAP208/11/2222: Explicitly correlated multireference coupled cluster methods
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
542
Issue of the periodical within the volume
23 July
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
128-133
UT code for WoS article
000306234700025
EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2012