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Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O) n = 3 − 10, 16, 17
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10.1063/1.3609922
/content/aip/journal/jcp/135/4/10.1063/1.3609922
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/4/10.1063/1.3609922
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Tables

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Table I.

MP2 and CCSD(T) interaction energies (ΔE in kcal mol−1) obtained with the haTZ basis set for various water clusters as well as the deviation (ΔΔE in kcal mol−1) of the MP2 ΔE from the CCSD(T) value.

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Table II.

Deviations (in kcal mol−1) from ΔE CCSD(T) for various 2-body and 3-body methods obtained with the haTZ basis set.

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Table III.

CCSD(T) and 3-body:many-body CCSD(T):MP2 electronic energies for several (H2O)16 and (H2O)17 isomers obtained with the aug-cc-pVTZ basis set.

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/content/aip/journal/jcp/135/4/10.1063/1.3609922
2011-07-29
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)n = 3 − 10, 16, 17
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/4/10.1063/1.3609922
10.1063/1.3609922
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