Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants
Тип публикации: Journal Article
Дата публикации: 1996-02-15
scimago Q1
wos Q2
БС2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
A theory for the calculation of nuclear magnetic shielding constants at the coupled-cluster singles and doubles level augmented by a perturbative correction for connected triple excitations (CCSD(T)) has been developed and implemented. The approach, which is based on the gauge-including atomic orbital (GIAO) ansatz, is illustrated by several numerical examples. These include a comparison of CCSD(T) and other highly correlated methods with full configuration interaction for the BH molecule, and a systematic comparison with experiment for HF, H2O,NH3, CH4, N2, CO, HCN, and F2. The results demonstrate the importance of triple excitations in establishing quantitative accuracy. Finally, the ability of GIAO-CCSD(T) to make accurate predictions for difficult cases is explored in calculations for formaldehyde (CH2O), diazomethane(CH2NN), and ozone (O3).
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ГОСТ
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Gauss J., STANTON J. F. Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants // Journal of Chemical Physics. 1996. Vol. 104. No. 7. pp. 2574-2583.
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Gauss J., STANTON J. F. Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants // Journal of Chemical Physics. 1996. Vol. 104. No. 7. pp. 2574-2583.
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TY - JOUR
DO - 10.1063/1.471005
UR - https://doi.org/10.1063/1.471005
TI - Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants
T2 - Journal of Chemical Physics
AU - Gauss, Jürgen
AU - STANTON, John F.
PY - 1996
DA - 1996/02/15
PB - AIP Publishing
SP - 2574-2583
IS - 7
VL - 104
SN - 0021-9606
SN - 1089-7690
ER -
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@article{1996_Gauss,
author = {Jürgen Gauss and John F. STANTON},
title = {Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants},
journal = {Journal of Chemical Physics},
year = {1996},
volume = {104},
publisher = {AIP Publishing},
month = {feb},
url = {https://doi.org/10.1063/1.471005},
number = {7},
pages = {2574--2583},
doi = {10.1063/1.471005}
}
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MLA
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Gauss, Jürgen, and John F. STANTON. “Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants.” Journal of Chemical Physics, vol. 104, no. 7, Feb. 1996, pp. 2574-2583. https://doi.org/10.1063/1.471005.