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Molecule-Adapted Gaussian Basis Sets Generated in Multi-Parallel Hartree-Fock Scheme

Received: 28 October 2023     Accepted: 16 November 2023     Published: 29 November 2023
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Abstract

For a molecule, all atoms are equally shared in several parallel-computers. Firstly, standard atomic Gaussian parameters (centers and exponents) for each atom are atom-independently and -simultaneously re-optimized by minimizing of molecular energy, while its surrounding atoms are kept in standard ones. For all atoms, by replacing re-optimized Gaussian parameters instead of standard ones, the molecular properties are improved, and such procedure is repeated N-times until a minimum energy is gained. Within the multi-parallel Hartree-Fock (MPHF) scheme, the McLean’s 6-311G set for atoms (H, C, N, O) are re-optimized in various molecular environments, and used to calculate some HF-properties such as molecular energy and its components, and dipole moments. In the MPHF scheme, the eigen energy-related properties (E, εHOMO, εLUMO) are soon converged at N=1~2, but the wave function-related properties (<K>, <V>, μ) are slowly converged to N=5~6. Their limit values are closer to those obtained from the highest quality sets (6-311++G(3df,3pd), aug-cc-pVQZ). By introducing the multi-parallel calculus algorithm in which several computers are simultaneously operated, the time-consuming in the MPHF/6-311G scheme might become smaller than one in the HF scheme based on the 6-311++G(3df,3pd) set. The generation technique of molecule-adapted Gaussian basis sets with the multi-parallel calculus algorithm can be also imitated in the high level schemes such as CASSCF, MP2, DFT and HF over ab initio molecular dynamics.

Published in International Journal of Computational and Theoretical Chemistry (Volume 11, Issue 1)
DOI 10.11648/j.ijctc.20231101.13
Page(s) 26-33
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2023. Published by Science Publishing Group

Keywords

Gaussian Basis Set, Hartree-Fock Method, Parallel Computer, Floating Shift, Scale Factor

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  • APA Style

    Cha, T., Ri, K., Kim, G., Pak, Y. (2023). Molecule-Adapted Gaussian Basis Sets Generated in Multi-Parallel Hartree-Fock Scheme. International Journal of Computational and Theoretical Chemistry, 11(1), 26-33. https://doi.org/10.11648/j.ijctc.20231101.13

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    ACS Style

    Cha, T.; Ri, K.; Kim, G.; Pak, Y. Molecule-Adapted Gaussian Basis Sets Generated in Multi-Parallel Hartree-Fock Scheme. Int. J. Comput. Theor. Chem. 2023, 11(1), 26-33. doi: 10.11648/j.ijctc.20231101.13

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    AMA Style

    Cha T, Ri K, Kim G, Pak Y. Molecule-Adapted Gaussian Basis Sets Generated in Multi-Parallel Hartree-Fock Scheme. Int J Comput Theor Chem. 2023;11(1):26-33. doi: 10.11648/j.ijctc.20231101.13

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  • @article{10.11648/j.ijctc.20231101.13,
      author = {Tong-Hyok Cha and Kwang-Jin Ri and Gum-Chol Kim and Yong-Su Pak},
      title = {Molecule-Adapted Gaussian Basis Sets Generated in Multi-Parallel Hartree-Fock Scheme},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {11},
      number = {1},
      pages = {26-33},
      doi = {10.11648/j.ijctc.20231101.13},
      url = {https://doi.org/10.11648/j.ijctc.20231101.13},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20231101.13},
      abstract = {For a molecule, all atoms are equally shared in several parallel-computers. Firstly, standard atomic Gaussian parameters (centers and exponents) for each atom are atom-independently and -simultaneously re-optimized by minimizing of molecular energy, while its surrounding atoms are kept in standard ones. For all atoms, by replacing re-optimized Gaussian parameters instead of standard ones, the molecular properties are improved, and such procedure is repeated N-times until a minimum energy is gained. Within the multi-parallel Hartree-Fock (MPHF) scheme, the McLean’s 6-311G set for atoms (H, C, N, O) are re-optimized in various molecular environments, and used to calculate some HF-properties such as molecular energy and its components, and dipole moments. In the MPHF scheme, the eigen energy-related properties (E, εHOMO, εLUMO) are soon converged at N=1~2, but the wave function-related properties (K>, V>, μ) are slowly converged to N=5~6. Their limit values are closer to those obtained from the highest quality sets (6-311++G(3df,3pd), aug-cc-pVQZ). By introducing the multi-parallel calculus algorithm in which several computers are simultaneously operated, the time-consuming in the MPHF/6-311G scheme might become smaller than one in the HF scheme based on the 6-311++G(3df,3pd) set. The generation technique of molecule-adapted Gaussian basis sets with the multi-parallel calculus algorithm can be also imitated in the high level schemes such as CASSCF, MP2, DFT and HF over ab initio molecular dynamics.
    },
     year = {2023}
    }
    

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  • TY  - JOUR
    T1  - Molecule-Adapted Gaussian Basis Sets Generated in Multi-Parallel Hartree-Fock Scheme
    AU  - Tong-Hyok Cha
    AU  - Kwang-Jin Ri
    AU  - Gum-Chol Kim
    AU  - Yong-Su Pak
    Y1  - 2023/11/29
    PY  - 2023
    N1  - https://doi.org/10.11648/j.ijctc.20231101.13
    DO  - 10.11648/j.ijctc.20231101.13
    T2  - International Journal of Computational and Theoretical Chemistry
    JF  - International Journal of Computational and Theoretical Chemistry
    JO  - International Journal of Computational and Theoretical Chemistry
    SP  - 26
    EP  - 33
    PB  - Science Publishing Group
    SN  - 2376-7308
    UR  - https://doi.org/10.11648/j.ijctc.20231101.13
    AB  - For a molecule, all atoms are equally shared in several parallel-computers. Firstly, standard atomic Gaussian parameters (centers and exponents) for each atom are atom-independently and -simultaneously re-optimized by minimizing of molecular energy, while its surrounding atoms are kept in standard ones. For all atoms, by replacing re-optimized Gaussian parameters instead of standard ones, the molecular properties are improved, and such procedure is repeated N-times until a minimum energy is gained. Within the multi-parallel Hartree-Fock (MPHF) scheme, the McLean’s 6-311G set for atoms (H, C, N, O) are re-optimized in various molecular environments, and used to calculate some HF-properties such as molecular energy and its components, and dipole moments. In the MPHF scheme, the eigen energy-related properties (E, εHOMO, εLUMO) are soon converged at N=1~2, but the wave function-related properties (K>, V>, μ) are slowly converged to N=5~6. Their limit values are closer to those obtained from the highest quality sets (6-311++G(3df,3pd), aug-cc-pVQZ). By introducing the multi-parallel calculus algorithm in which several computers are simultaneously operated, the time-consuming in the MPHF/6-311G scheme might become smaller than one in the HF scheme based on the 6-311++G(3df,3pd) set. The generation technique of molecule-adapted Gaussian basis sets with the multi-parallel calculus algorithm can be also imitated in the high level schemes such as CASSCF, MP2, DFT and HF over ab initio molecular dynamics.
    
    VL  - 11
    IS  - 1
    ER  - 

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Author Information
  • Department of Structure Analysis, Central Institute of Experiment and Analysis, Pyongyang, Democratic People’s Republic of Korea

  • Department of Physics, University of Sciences, Pyongyang, Democratic People’s Republic of Korea

  • Department of Structure Analysis, Central Institute of Experiment and Analysis, Pyongyang, Democratic People’s Republic of Korea

  • Department of Structure Analysis, Central Institute of Experiment and Analysis, Pyongyang, Democratic People’s Republic of Korea

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