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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26881
|2 doi
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|a eng
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|a Khire, Subodh S
|e verfasserin
|4 aut
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|a Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approach
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|c 2023
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 30.12.2022
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|a Date Revised 03.01.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a This work reports the development and testing of an automated algorithm for estimating the energies of weakly bound molecular clusters employing correlated theory. Firstly, the monomers and dimers of (homo/hetero) clusters are identified, and the sum of one-body and two-body contributions to correlation energy is calculated. The addition of this contribution to the Hartree-Fock full calculation (FC) energies provides a good estimate of the total energies at Møller-Plesset second-order perturbation theory (MP2)/coupled-cluster method with singles and doubles (CCSD) (T)-level theory using augmented Dunning basis sets. The estimated energies for several test clusters show an excellent agreement with their FC counterparts, with a substantial wall-clock time saving employing off-the-shelf hardware. Furthermore, the complete basis set (CBS) limit for MP2 energy computed using the two-body approach also agrees with its CBS energy with its FC counterpart
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|a Journal Article
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|a Hartree-Fock theory
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|a Møller-Plesset second-order perturbation theory
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|a complete basis-set limit
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| 650 |
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|a correlated methods
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|a coupled cluster with singles and doubles with perturbative triples
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| 650 |
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|a many-body interaction energy
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|a Gadre, Shridhar R
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 3 vom: 30. Jan., Seite 261-267
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:44
|g year:2023
|g number:3
|g day:30
|g month:01
|g pages:261-267
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|u http://dx.doi.org/10.1002/jcc.26881
|3 Volltext
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