HyPol basis sets for high-level-correlated calculations of electric dipole hyperpolarizabilities
Тип публикации: Journal Article
Дата публикации: 1998-12-01
scimago Q2
wos Q2
БС2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
A series of the (second-order) polarized (HyPol) basis sets has been generated for the first- and second-row elements by extending the so-called polarized (Pol) basis sets proposed earlier. The new basis sets are to be used in calculations of the first and second hyperpolarizabilities. Their good performance has been verified in atomic and molecular calculations. The hyperpolarizabilities of HCN and HCP calculated with the HyPol sets are at least comparable in their accuracy with the best theoretical data obtained with considerably larger basis sets. The earlier Pol set, although inappropriate for calculations of atomic hyperpolarizabilities, performs quite well for molecules.
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Pluta T. et al. HyPol basis sets for high-level-correlated calculations of electric dipole hyperpolarizabilities // Chemical Physics Letters. 1998. Vol. 297. No. 5-6. pp. 391-401.
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Pluta T., Sadlej A. J. HyPol basis sets for high-level-correlated calculations of electric dipole hyperpolarizabilities // Chemical Physics Letters. 1998. Vol. 297. No. 5-6. pp. 391-401.
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TY - JOUR
DO - 10.1016/S0009-2614(98)01132-4
UR - https://doi.org/10.1016/S0009-2614(98)01132-4
TI - HyPol basis sets for high-level-correlated calculations of electric dipole hyperpolarizabilities
T2 - Chemical Physics Letters
AU - Pluta, Tadeusz
AU - Sadlej, Andrzej J.
PY - 1998
DA - 1998/12/01
PB - Elsevier
SP - 391-401
IS - 5-6
VL - 297
SN - 0009-2614
SN - 1873-4448
ER -
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@article{1998_Pluta,
author = {Tadeusz Pluta and Andrzej J. Sadlej},
title = {HyPol basis sets for high-level-correlated calculations of electric dipole hyperpolarizabilities},
journal = {Chemical Physics Letters},
year = {1998},
volume = {297},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016/S0009-2614(98)01132-4},
number = {5-6},
pages = {391--401},
doi = {10.1016/S0009-2614(98)01132-4}
}
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MLA
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Pluta, Tadeusz, et al. “HyPol basis sets for high-level-correlated calculations of electric dipole hyperpolarizabilities.” Chemical Physics Letters, vol. 297, no. 5-6, Dec. 1998, pp. 391-401. https://doi.org/10.1016/S0009-2614(98)01132-4.