MP2 energy evaluation by direct methods
Publication type: Journal Article
Publication date: 1988-12-01
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
An efficient algorithm is presented for evaluating the second-order Moller-Plesset (MP2) energy directly from two-electron integrals in the atomic orbital basis, i.e. the integrals are not stored. The floating point operation count and memory requirements are analyzed, and illustrative calculations are presented. This direct MP2 method should be useful for large molecule calculations, where, due to storage limitations, conventional disk-based MP2 procedures are often not feasible.
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GOST
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Head‐Gordon M., Pople J. A., Frisch M. H. MP2 energy evaluation by direct methods // Chemical Physics Letters. 1988. Vol. 153. No. 6. pp. 503-506.
GOST all authors (up to 50)
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Head‐Gordon M., Pople J. A., Frisch M. H. MP2 energy evaluation by direct methods // Chemical Physics Letters. 1988. Vol. 153. No. 6. pp. 503-506.
Cite this
RIS
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TY - JOUR
DO - 10.1016/0009-2614(88)85250-3
UR - https://doi.org/10.1016/0009-2614(88)85250-3
TI - MP2 energy evaluation by direct methods
T2 - Chemical Physics Letters
AU - Head‐Gordon, Martin
AU - Pople, John A.
AU - Frisch, Michael H.
PY - 1988
DA - 1988/12/01
PB - Elsevier
SP - 503-506
IS - 6
VL - 153
SN - 0009-2614
SN - 1873-4448
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{1988_Head‐Gordon,
author = {Martin Head‐Gordon and John A. Pople and Michael H. Frisch},
title = {MP2 energy evaluation by direct methods},
journal = {Chemical Physics Letters},
year = {1988},
volume = {153},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016/0009-2614(88)85250-3},
number = {6},
pages = {503--506},
doi = {10.1016/0009-2614(88)85250-3}
}
Cite this
MLA
Copy
Head‐Gordon, Martin, et al. “MP2 energy evaluation by direct methods.” Chemical Physics Letters, vol. 153, no. 6, Dec. 1988, pp. 503-506. https://doi.org/10.1016/0009-2614(88)85250-3.