On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants. / Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

In: The Journal of Chemical Physics, Vol. 143, No. 24, 244107, 2015.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Zarycz, MNC, Provasi, PF & Sauer, SPA 2015, 'On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants', The Journal of Chemical Physics, vol. 143, no. 24, 244107. https://doi.org/10.1063/1.4937572

APA

Zarycz, M. N. C., Provasi, P. F., & Sauer, S. P. A. (2015). On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants. The Journal of Chemical Physics, 143(24), [244107]. https://doi.org/10.1063/1.4937572

Vancouver

Zarycz MNC, Provasi PF, Sauer SPA. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants. The Journal of Chemical Physics. 2015;143(24). 244107. https://doi.org/10.1063/1.4937572

Author

Zarycz, M. Natalia C. ; Provasi, Patricio F. ; Sauer, Stephan P. A. / On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants. In: The Journal of Chemical Physics. 2015 ; Vol. 143, No. 24.

Bibtex

@article{eb2bbcc1b4fd44d6b68af9a6a32555b6,
title = "On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants",
abstract = "It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCC), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4 and C2H6. The excited (pseudo)states were obtained from TD-DFT calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.",
keywords = "Faculty of Science, NMR, Spin-spin coupling constant, Density functional theory",
author = "Zarycz, {M. Natalia C.} and Provasi, {Patricio F.} and Sauer, {Stephan P. A.}",
year = "2015",
doi = "10.1063/1.4937572",
language = "English",
volume = "143",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "24",

}

RIS

TY - JOUR

T1 - On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

AU - Zarycz, M. Natalia C.

AU - Provasi, Patricio F.

AU - Sauer, Stephan P. A.

PY - 2015

Y1 - 2015

N2 - It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCC), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4 and C2H6. The excited (pseudo)states were obtained from TD-DFT calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

AB - It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCC), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4 and C2H6. The excited (pseudo)states were obtained from TD-DFT calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

KW - Faculty of Science

KW - NMR

KW - Spin-spin coupling constant

KW - Density functional theory

U2 - 10.1063/1.4937572

DO - 10.1063/1.4937572

M3 - Journal article

C2 - 26723651

VL - 143

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 24

M1 - 244107

ER -

ID: 149093062