Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme
2
Central Research Institute for Chemistry of the Hungarian Academy of Sciences P.O. Box 17, H‐1525 Budapest, Hungary
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Publication type: Journal Article
Publication date: 1997-08-01
scimago Q2
wos Q2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The counterpoise correction method of Boys and Bernardi is generalized for a consistent treatment of the basis set superposition error (BSSE) of three-body and higher many-body effects along the line used by White and Davidson for the three-body terms in an ice model. The BSSE-corrected energy terms are calculated recursively by using the hierarchy of one-, two-, three-body, etc. energy terms, and by recomputing each such contribution in basis sets of subclusters of increasing size. The scheme is illustrated by calculations on the He trimer at the RHF, MP2 and MP4 levels. The results suggest that properly BSSE-corrected cluster calculations may combin refined two-body interactions with approximate many-body corrections. The method might be useful in calculating potential surfaces of chemical reactions.
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Total citations:
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Valiron P., Mayer I. Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme // Chemical Physics Letters. 1997. Vol. 275. No. 1-2. pp. 46-55.
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Valiron P., Mayer I. Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme // Chemical Physics Letters. 1997. Vol. 275. No. 1-2. pp. 46-55.
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TY - JOUR
DO - 10.1016/S0009-2614(97)00689-1
UR - https://doi.org/10.1016/S0009-2614(97)00689-1
TI - Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme
T2 - Chemical Physics Letters
AU - Valiron, Pierre
AU - Mayer, Imke
PY - 1997
DA - 1997/08/01
PB - Elsevier
SP - 46-55
IS - 1-2
VL - 275
SN - 0009-2614
SN - 1873-4448
ER -
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BibTex (up to 50 authors)
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@article{1997_Valiron,
author = {Pierre Valiron and Imke Mayer},
title = {Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme},
journal = {Chemical Physics Letters},
year = {1997},
volume = {275},
publisher = {Elsevier},
month = {aug},
url = {https://doi.org/10.1016/S0009-2614(97)00689-1},
number = {1-2},
pages = {46--55},
doi = {10.1016/S0009-2614(97)00689-1}
}
Cite this
MLA
Copy
Valiron, Pierre, et al. “Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme.” Chemical Physics Letters, vol. 275, no. 1-2, Aug. 1997, pp. 46-55. https://doi.org/10.1016/S0009-2614(97)00689-1.