{"created":"2021-09-09T01:51:20.484935+00:00","id":2001408,"links":{},"metadata":{"_buckets":{"deposit":"7384134e-f830-4b78-9e66-a935378436c3"},"_deposit":{"created_by":17,"id":"2001408","owner":"17","owners":[17],"owners_ext":{"displayname":"図書情報係","username":"repository"},"pid":{"revision_id":0,"type":"depid","value":"2001408"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:02001408","sets":["336:695:696"]},"author_link":[],"control_number":"2001408","item_1615768549627":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"item_1629683748249":{"attribute_name":"日付","attribute_value_mlt":[{"subitem_date_issued_datetime":"2021-12-14","subitem_date_issued_type":"Available"}]},"item_9_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2020-12-14","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"46","bibliographicPageEnd":"27052","bibliographicPageStart":"27037","bibliographicVolumeNumber":"22","bibliographic_titles":[{"bibliographic_title":"Physical Chemistry Chemical Physics","bibliographic_titleLang":"en"}]}]},"item_9_description_4":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"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.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_9_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Royal Society of Chemistry","subitem_publisher_language":"en"}]},"item_9_relation_43":{"attribute_name":"関連情報","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1039/D0CP05229A","subitem_relation_type_select":"DOI"}}]},"item_9_source_id_7":{"attribute_name":"収録物識別子","attribute_value_mlt":[{"subitem_source_identifier":"1463-9076","subitem_source_identifier_type":"PISSN"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Phung, Quan Manh","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Hagai, Masaya","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Xiong, Xiao-Gen","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Yanai, Takeshi","creatorNameLang":"en"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2021-12-14"}],"displaytype":"detail","filename":"PAW_PCCP.pdf","filesize":[{"value":"1 MB"}],"format":"application/pdf","mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/2001408/files/PAW_PCCP.pdf"},"version_id":"2533c626-7ea5-4b4f-af90-d7df5bc75568"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets","subitem_title_language":"en"}]},"item_type_id":"40001","owner":"17","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2021-09-09"},"publish_date":"2021-09-09","publish_status":"0","recid":"2001408","relation_version_is_last":true,"title":["Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets"],"weko_creator_id":"17","weko_shared_id":-1},"updated":"2023-01-16T05:14:23.731234+00:00"}