Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
1
Cray Research, Inc., 655E Lone Oak Road, Eagan, MN 55121, USA
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2
Polyatomics Research Institute, 1101 San Antonio Road, Suite 420, Mountain View, CA 94043, USA
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Publication type: Journal Article
Publication date: 1993-06-01
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
We use the resolution of the identify (RI) as convenient way to replace the use of four-index-two-electron integrals with linear combinations of three-index integrals. The method is broadly applicable to a wide range of problems in quantum chemistry. We demonstrate the effectivenes of RI for the calculation of MP2 energies. For the water dimer, agreement within 0.1 kcal/mol is obtained with respect to exact MP2 calculations. The RI-MP2 energies require only about 10% of the time required by conventional MP2.
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Feyereisen M., Fitzgerald G., Komornicki A. Use of approximate integrals in ab initio theory. An application in MP2 energy calculations // Chemical Physics Letters. 1993. Vol. 208. No. 5-6. pp. 359-363.
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Feyereisen M., Fitzgerald G., Komornicki A. Use of approximate integrals in ab initio theory. An application in MP2 energy calculations // Chemical Physics Letters. 1993. Vol. 208. No. 5-6. pp. 359-363.
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TY - JOUR
DO - 10.1016/0009-2614(93)87156-w
UR - https://doi.org/10.1016/0009-2614(93)87156-w
TI - Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
T2 - Chemical Physics Letters
AU - Feyereisen, Martin
AU - Fitzgerald, George
AU - Komornicki, Andrew
PY - 1993
DA - 1993/06/01
PB - Elsevier
SP - 359-363
IS - 5-6
VL - 208
SN - 0009-2614
SN - 1873-4448
ER -
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BibTex (up to 50 authors)
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@article{1993_Feyereisen,
author = {Martin Feyereisen and George Fitzgerald and Andrew Komornicki},
title = {Use of approximate integrals in ab initio theory. An application in MP2 energy calculations},
journal = {Chemical Physics Letters},
year = {1993},
volume = {208},
publisher = {Elsevier},
month = {jun},
url = {https://doi.org/10.1016/0009-2614(93)87156-w},
number = {5-6},
pages = {359--363},
doi = {10.1016/0009-2614(93)87156-w}
}
Cite this
MLA
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Feyereisen, Martin, et al. “Use of approximate integrals in ab initio theory. An application in MP2 energy calculations.” Chemical Physics Letters, vol. 208, no. 5-6, Jun. 1993, pp. 359-363. https://doi.org/10.1016/0009-2614(93)87156-w.