{"_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": ["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", "download_preview_message": "", "file_order": 0, "filename": "PAW_PCCP.pdf", "filesize": [{"value": "1 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "mimetype": "application/pdf", "size": 1000000.0, "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"], "permalink_uri": "http://hdl.handle.net/2237/0002001408", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2021-09-09"}, "publish_date": "2021-09-09", "publish_status": "0", "recid": "2001408", "relation": {}, "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_shared_id": -1}
Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets
http://hdl.handle.net/2237/0002001408
http://hdl.handle.net/2237/0002001408