Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum.
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| Title: | Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum. |
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| Authors: | Hayami, Masao1, Seino, Junji2, Nakai, Hiromi1,2,3,4 nakai@waseda.jp |
| Source: | International Journal of Quantum Chemistry. Aug2018, Vol. 118 Issue 16, p1-1. 16p. |
| Subjects: | Integrals, Point mappings (Mathematics), Angular momentum (Mechanics), Gaussian processes, Metal clusters |
| Abstract: | Abstract: In this study, an early‐working algorithm is designed to evaluate derivatives of electron repulsion integrals (DERIs) for heavy‐element systems. The algorithm is constructed to extend the accompanying coordinate expansion and transferred recurrence relation (ACE‐TRR) method, which was developed for rapid evaluation of electron repulsion integrals (ERIs) in our previous article (M. Hayami, J. Seino, and H. Nakai, J. Chem. Phys. 2015, 142, 204110). The algorithm was formulated using the Gaussian derivative rule to decompose a DERI of two ERIs with the same sets of exponents, different sets of contraction coefficients, and different angular momenta. The algorithms designed for segmented and general contraction basis sets are presented as well. Numerical assessments of the central processing unit time of gradients for molecules were conducted to demonstrate the high efficiency of the ACE‐TRR method for systems containing heavy elements. These heavy elements may include a metal complex and metal clusters, whose basis sets contain functions with long contractions and high angular momenta. [ABSTRACT FROM AUTHOR] |
| Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 131437191 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Hayami%2C+Masao%22">Hayami, Masao</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Seino%2C+Junji%22">Seino, Junji</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Nakai%2C+Hiromi%22">Nakai, Hiromi</searchLink><relatesTo>1,2,3,4</relatesTo><i> nakai@waseda.jp</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Quantum+Chemistry%22">International Journal of Quantum Chemistry</searchLink>. Aug2018, Vol. 118 Issue 16, p1-1. 16p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Integrals%22">Integrals</searchLink><br /><searchLink fieldCode="DE" term="%22Point+mappings+%28Mathematics%29%22">Point mappings (Mathematics)</searchLink><br /><searchLink fieldCode="DE" term="%22Angular+momentum+%28Mechanics%29%22">Angular momentum (Mechanics)</searchLink><br /><searchLink fieldCode="DE" term="%22Gaussian+processes%22">Gaussian processes</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+clusters%22">Metal clusters</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: In this study, an early‐working algorithm is designed to evaluate derivatives of electron repulsion integrals (DERIs) for heavy‐element systems. The algorithm is constructed to extend the accompanying coordinate expansion and transferred recurrence relation (ACE‐TRR) method, which was developed for rapid evaluation of electron repulsion integrals (ERIs) in our previous article (M. Hayami, J. Seino, and H. Nakai, J. Chem. Phys. 2015, 142, 204110). The algorithm was formulated using the Gaussian derivative rule to decompose a DERI of two ERIs with the same sets of exponents, different sets of contraction coefficients, and different angular momenta. The algorithms designed for segmented and general contraction basis sets are presented as well. Numerical assessments of the central processing unit time of gradients for molecules were conducted to demonstrate the high efficiency of the ACE‐TRR method for systems containing heavy elements. These heavy elements may include a metal complex and metal clusters, whose basis sets contain functions with long contractions and high angular momenta. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1002/qua.25640 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 16 StartPage: 1 Subjects: – SubjectFull: Integrals Type: general – SubjectFull: Point mappings (Mathematics) Type: general – SubjectFull: Angular momentum (Mechanics) Type: general – SubjectFull: Gaussian processes Type: general – SubjectFull: Metal clusters Type: general Titles: – TitleFull: Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Hayami, Masao – PersonEntity: Name: NameFull: Seino, Junji – PersonEntity: Name: NameFull: Nakai, Hiromi IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 08 Text: Aug2018 Type: published Y: 2018 Identifiers: – Type: issn-print Value: 00207608 Numbering: – Type: volume Value: 118 – Type: issue Value: 16 Titles: – TitleFull: International Journal of Quantum Chemistry Type: main |
| ResultId | 1 |
