Volume 35 Issue 1
Feb.  2022
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Yu Zhai, Hui Li. Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 52-57. doi: 10.1063/1674-0068/cjcp2111244
Citation: Yu Zhai, Hui Li. Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 52-57. doi: 10.1063/1674-0068/cjcp2111244

Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions

doi: 10.1063/1674-0068/cjcp2111244
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  • Corresponding author: Hui Li, E-mail: prof_huili@jlu.edu.cn
  • Received Date: 2021-11-22
  • Accepted Date: 2021-12-14
  • Publish Date: 2022-02-27
  • Recently, more attention have been paid on the construction of dipole moment functions (DMF) using theoretical methods. However, the computational methods to construct DMFs are not validated as much as those for potential energy surfaces do. In this letter, using Ar...He as an example, we tested how spectroscopyaccuracy DMFs can be constructed using ab initio methods. We especially focused on the basis set dependency in this scenario, i.e., the convergence of DMF with the sizes of basis sets, basis set superposition error, and mid-bond functions. We also tested the explicitly correlated method, which converges with smaller basis sets than the conventional methods do. This work can serve as a pictorial sample of all these computational technologies behaving in the context of constructing DMFs.


  • Part of Special Issue "In Memory of Prof. Nanquan Lou on the occasion of his 100th anniversary".
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  • [1]
    N. Jacquinet-Husson, R. Armante, N. Scott, A. Chédin, L. Crépeau, C. Boutammine, A. Bouhdaoui, C. Crevoisier, V. Capelle, C. Boonne, N. Poulet-Crovisier, A. Barbe, D. C. Benner, V. Boudon, L. Brown, J. Buldyreva, A. Campargue, L. Coudert, V. Devi, M. Down, B. Drouin, A. Fayt, C. Fittschen, J. M. Flaud, R. Gamache, J. Harrison, C. Hill, Ø. Hodnebrog, S. M. Hu, D. Jacquemart, A. Jolly, E. Jiménez, N. Lavrentieva, A. W. Liu, L. Lodi, O. Lyulin, S. Massie, S. Mikhailenko, H. Müller, O. Naumenko, A. Nikitin, C. Nielsen, J. Orphal, V. Perevalov, A. Perrin, E. Polovtseva, A. PredoiCross, M. Rotger, A. Ruth, S. Yu, K. Sung, S. Tashkun, J. Tennyson, V. Tyuterev, J. V. Auwera, B. Voronin, and A. Makie, J. Mol. Spectro. 327, 31 (2016).
    I. Gordon, L. Rothman, C. Hill, R. Kochanov, Y. Tan, P. Bernath, M. Birk, V. Boudon, A. Campargue, K. Chance, B. Drouin, J. M. Flaud, R. Gamache, J. Hodges, D. Jacquemart, V. Perevalov, A. Perrin, K. Shine, M. A. Smith, J. Tennyson, G. Toon, H. Tran, V. Tyuterev, A. Barbe, A. Császár, V. Devi, T. Furtenbacher, J. Harrison, J. M. Hartmann, A. Jolly, T. Johnson, T. Karman, I. Kleiner, A. Kyuberis, J. Loos, O. Lyulin, S. Massie, S. Mikhailenko, N. Moazzen-Ahmadi, H. Müller, O. Naumenko, A. Nikitin, O. Polyansky, M. Rey, M. Rotger, S. Sharpe, K. Sung, E. Starikova, S. Tashkun, J. V. Auwera, G. Wagner, J. Wilzewski, P. Wciso, S. Yu, and E. Zak, J. Quant. Spectrosc. Radiat. Transfer 203, 3 (2017).
    E. K. Conway, A. A. Kyuberis, O. L. Polyansky, J. Tennyson, and N. F. Zobov, J. Chem. Phys. 149, 084307 (2018). doi: 10.1063/1.5043545
    F. Perakis, L. D. Marco, A. Shalit, F. Tang, Z. R. Kann, T. D. Kühne, R. Torre, M. Bonn, and Y. Nagata, Chem. Rev. 116, 7590 (2016). doi: 10.1021/acs.chemrev.5b00640
    J. C. Idrobo, A. R. Lupini, T. Feng, R. R. Unocic, F. S. Walden, D. S. Gardiner, T. C. Lovejoy, N. Dellby, S. T. Pantelides, and O. L. Krivanek, Phys. Rev. Lett. 120, 095901 (2018). doi: 10.1103/PhysRevLett.120.095901
    M. J. Evans and P. R. Medwell, Front. Mech. Eng. 5, (2019). DOI: 10.3389/fmech.2019.00065.
    P. F. Bernath, Spectra of Atoms and Molecules, 3rd Edn., New York: Oxford University Press (2016).
    A. L. Hickey and C. N. Rowley, J. Phys. Chem. A 118, 3678 (2014). doi: 10.1021/jp502475e
    D. Hait and M. Head-Gordon, J. Chem. Theory Comput. 14, 1969 (2018). doi: 10.1021/acs.jctc.7b01252
    R. Sarkar, M. Boggio-Pasqua, P. F. Loos, and D. Jacquemin, J. Chem. Theory Comput. 17, 1117 (2021). doi: 10.1021/acs.jctc.0c01228
    R. Dawes, B. Jiang, and H. Guo, J. Am. Chem. Soc. 137, 50 (2014).
    J. Li, S. Carter, J. M. Bowman, R. Dawes, D. Xie, and H. Guo, J. Phys. Chem. Lett. 5, 2364 (2014). doi: 10.1021/jz501059m
    J. L. Cacheiro, B. Fernández, D. Marchesan, S. Coriani, C. Hättig, and A. Rizzo, Mol. Phys. 102, 101 (2004). doi: 10.1080/00268970410001668606
    W. Meyer and L. Frommhold, J. Chem. Phys. 143, 114313 (2015). doi: 10.1063/1.4931377
    A. J. Stone, The Theory of Intermolecular Forces, 2nd Edn., Oxford: Oxford University Press (2013).
    S. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). doi: 10.1080/00268977000101561
    I. G. Kaplan, Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials, Chichester: John Wiley & Sons, Ltd. (2006).
    F. M. Tao and Y. K. Pan, J. Chem. Phys. 97, 4989 (1992). doi: 10.1063/1.463852
    C. Hampel, K. A. Peterson, and H. J. Werner, Chem. Phys. Lett. 190, 1 (1992). doi: 10.1016/0009-2614(92)86093-W
    M. J. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994). doi: 10.1016/0009-2614(94)00815-9
    IUPAC, Electric Dipole Moment, in The IUPAC Compendium of Chemical Terminology International Union of Pure and Applied Chemistry (IUPAC), (2014).
    H. J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, W. Györffy, D. Kats, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, D. P. O'Neill, P. Palmieri, D. Peng, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, and M. Wang, Molpro, version 2015.1, a Package of ab initio Programs, (2015), see http://www.molpro.net.
    H. J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, WIREs Comput. Mol. Sci. 2, 242 (2012). doi: 10.1002/wcms.82
    B. Jäger, R. Hellmann, E. Bich, and E. Vogel, J. Chem. Phys. 144, 114304 (2016). doi: 10.1063/1.4943959
    R. Hellmann, B. Jäger, and E. Bich, J. Chem. Phys. 147, 034304 (2017).
    T. van Mourik, A. K. Wilson, and T. H. Dunning Jr., Mol. Phys. 96, 529 (1999).
    T. van Mourik and T. H. Dunning Jr., Int. J. Quantum Chem 76, 205 (2000).
    N. S. Dattani, Proceedings of the 74th International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign (2019). DOI: 10.15278/isms.2019.FA06
    F. M. Tao, J. Chem. Phys. 100, 3645 (1994).
    L. Kong, F. A. Bischoff, and E. F. Valeev, Chem. Rev. 112, 75 (2011).
    N. N. Dutta and K. Patkowski, J. Chem. Theory Comput. 14, 3053 (2018).
    L. Wang, X. L. Zhang, Y. Zhai, M. Nooijen, and H. Li, J. Chem. Phys. 153, 054303 (2020).
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