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itemtype_ver1(1) |
公開日 |
2021-09-09 |
タイトル |
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タイトル |
Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets |
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言語 |
en |
著者 |
Phung, Quan Manh
Hagai, Masaya
Xiong, Xiao-Gen
Yanai, Takeshi
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アクセス権 |
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アクセス権 |
open access |
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アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
内容記述 |
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内容記述タイプ |
Abstract |
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内容記述 |
A recently introduced framework incorporating the Projector Augmented Wave method and Gauss-type function (GTF-PAW) [X.-G. Xiong and T. Yanai, J. Chem. Theory Comput., 2017, 13, 3236–3249] opens alternative possibilities for performing low-cost molecular computational chemistry calculations. In this work, we present our first attempt to expand the applicability of this method by developing a family of compact general contracted polarization consistent basis sets (PAW-Ln) as an optimized GTF basis in combination with PAW. The results show that PAW-Ln, despite having small numbers of primitives, can provide not only better performance than effective core potential (ECP) but also good accuracy and desirable systematic convergence compared to larger all-electron basis sets. This demonstrates that GTF-PAW using the PAW-Ln basis sets could be a better alternative to both conventional all-electron- and ECP-based approaches for routine DFT calculations. |
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言語 |
en |
出版者 |
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出版者 |
Royal Society of Chemistry |
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言語 |
en |
言語 |
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言語 |
eng |
資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
出版タイプ |
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出版タイプ |
AM |
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出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
関連情報 |
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関連タイプ |
isVersionOf |
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識別子タイプ |
DOI |
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関連識別子 |
https://doi.org/10.1039/D0CP05229A |
収録物識別子 |
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収録物識別子タイプ |
PISSN |
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収録物識別子 |
1463-9076 |
書誌情報 |
en : Physical Chemistry Chemical Physics
巻 22,
号 46,
p. 27037-27052,
発行日 2020-12-14
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ファイル公開日 |
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日付 |
2021-12-14 |
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日付タイプ |
Available |