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

Tong-Hyok Cha; Kwang-Jin Ri; Gum-Chol Kim; Yong-Su Pak

doi:doi:10.11648/j.ijctc.20231101.13

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

Tong-Hyok Cha^*, Kwang-Jin Ri, Gum-Chol Kim, Yong-Su Pak

Published in International Journal of Computational and Theoretical Chemistry (Volume 11, Issue 1)

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, ε_HOMO, ε_LUMO) 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

Tong-Hyok Cha

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

Contact Email
Kwang-Jin Ri

Department of Physics, University of Sciences, Pyongyang, Democratic People’s Republic of Korea
Gum-Chol Kim

Department of Structure Analysis, Central Institute of Experiment and Analysis, Pyongyang, Democratic People’s Republic of Korea
Yong-Su Pak

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

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Plain Text BibTeX RIS

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

Copy | Download

@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}
}

Copy | Download

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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