{"created":"2025-02-21T04:40:25.276757+00:00","id":2008963,"links":{},"metadata":{"_buckets":{"deposit":"63b4db2b-dee0-42fc-82ca-f06f486c3fe0"},"_deposit":{"created_by":41,"id":"2008963","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2008963"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02008963","sets":["1730444907710"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Iwata, Suehiro","creatorNameLang":"en"}],"familyNames":[{"familyName":"Iwata","familyNameLang":"en"}],"givenNames":[{"givenName":"Suehiro","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Nagata, Takeshi","creatorNameLang":"en"}],"familyNames":[{"familyName":"Nagata","familyNameLang":"en"}],"givenNames":[{"givenName":"Takeshi","givenNameLang":"en"}]}]},"item_1617186476635":{"attribute_name":"Access Rights","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_1617186499011":{"attribute_name":"Rights","attribute_value_mlt":[{"subitem_rights":"Copyright (c) 2007 Springer-Verlag. \"The original publication is available at www.springerlink.com\""}]},"item_1617186609386":{"attribute_name":"Subject","attribute_value_mlt":[{"subitem_subject":"430","subitem_subject_scheme":"NDC"}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"The second order perturbation theory based on the locally projected molecular orbitals is devel- oped. A few test calculations with cc-pVDZ and aug-cc-pVDZ basis sets are carried out for the dimers, (H2O)2 and (HF)2. The charge transfer terms remove the de.ciency of the locally projected self-consistent .eld method for molecular interaction (LP SCF MO MI), and the potential energy curves calculated with aug-cc-pVDZ are very close to the corresponding curves of the counterpoise corrected SCF energy. Only after adding the spin-exchanged dispersion type to the dispersion and intra-molecular pair correlation terms, the calculated potential energy curves become close to those of the couterpoise corrected second order Moller-Plesset (MP2). Pragmatic approaches for reducing the in.uence of the basis set superposition error are proposed.","subitem_description_language":"en"}]},"item_1617186643794":{"attribute_name":"Publisher","attribute_value_mlt":[{"subitem_publisher":"Springer"}]},"item_1617186702042":{"attribute_name":"Language","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_1617186920753":{"attribute_name":"Source Identifier","attribute_value_mlt":[{"subitem_source_identifier":"1432-881X","subitem_source_identifier_type":"ISSN"},{"subitem_source_identifier":"AA11133792","subitem_source_identifier_type":"NCID"}]},"item_1617187024783":{"attribute_name":"Page Start","attribute_value_mlt":[{"subitem_start_page":"137"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2007-01","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1","bibliographicPageEnd":"144","bibliographicPageStart":"137","bibliographicVolumeNumber":"117","bibliographic_titles":[{"bibliographic_title":"Theoretical Chemistry Accounts"},{"bibliographic_title":"Theoretical Chemistry Accounts"}]}]},"item_1617258105262":{"attribute_name":"Resource Type","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_1617265215918":{"attribute_name":"Version Type","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_b1a7d7d4d402bcce","subitem_version_type":"AO"}]},"item_1617353299429":{"attribute_name":"Relation","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1007/s00214-006-0157-6","subitem_relation_type_select":"DOI"}},{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1007/s00214-006-0157-6","subitem_relation_type_select":"DOI"}}]},"item_1617605131499":{"attribute_name":"File","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2023-03-18"}],"displaytype":"simple","filename":"TCA_117_137.pdf","filesize":[{"value":"278.6 KB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2008963/files/TCA_117_137.pdf"},"version_id":"ad5e8267-89b2-4dfc-823a-29b4f60edd4d"}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"17134"},"item_title":"Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms","item_type_id":"40003","owner":"41","path":["1730444907710"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2023-03-18"},"publish_date":"2023-03-18","publish_status":"0","recid":"2008963","relation_version_is_last":true,"title":["Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms"],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-22T04:40:18.454132+00:00"}