Multireference R12 coupled cluster theory
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F10%3A00346316" target="_blank" >RIV/61388955:_____/10:00346316 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Multireference R12 coupled cluster theory
Original language description
In order to account for static electron correlation, the explicity correlated coupled cluster(CC) theory based on the R12 Ansatz is formulated with respect to a multi-determinantal reference using the Brillouin-Wigner (BW) approach. Though the latter avoids appearance of the intruder states, one pays for this desired feature by the loss of size extensivity. However, to some extent this can be remedied by an posteriori correction. Since the BW-CC method offers simples form of amplitude equations among Hilbert space MR CC ones, we have chosen it as the first step when developing MR CC-R12 approaches. It is shown that introducing of the basis set incompleteness correction via an explicit inclusion of the correlation factor into the wave function, separately for each reference, is easily realizable. Test calculations for the H4 model using the R12 optimized 9s6p4d3f basis and its subsets with increasing highest angular momentum show the potential of the MR CC-R12 approach.
Czech name
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Czech description
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Classification
Type
C - Chapter in a specialist book
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA203%2F07%2F0070" target="_blank" >GA203/07/0070: Computer-aided implementation of multireference coupled cluster methods</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Book/collection name
Recent Progress in Coupled Cluster Methods. Theorey and Applications
ISBN
978-90-481-2884-6
Number of pages of the result
16
Pages from-to
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Number of pages of the book
657
Publisher name
Springer
Place of publication
Dordrecht
UT code for WoS chapter
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