{"id":66,"date":"2026-03-25T15:59:20","date_gmt":"2026-03-25T06:59:20","guid":{"rendered":"http:\/\/chem.waseda.ac.jp\/raqet\/?page_id=66"},"modified":"2026-03-29T16:30:23","modified_gmt":"2026-03-29T07:30:23","slug":"publication","status":"publish","type":"page","link":"https:\/\/chem.waseda.ac.jp\/raqet\/?page_id=66","title":{"rendered":"\u8ad6\u6587\u4e00\u89a7"},"content":{"rendered":"<h2 id=\"mce_13\" class=\"editor-rich-text__tinymce mce-content-body\" role=\"textbox\" contenteditable=\"true\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\">\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2<\/h2>\n<ul id=\"mce_0\" class=\"editor-rich-text__tinymce mce-content-body\" role=\"textbox\" contenteditable=\"true\" aria-label=\"\u30ea\u30b9\u30c8\u3092\u5165\u529b...\" aria-autocomplete=\"list\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\">\n<li><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/jcc.25364\" target=\"_blank\" rel=\"noreferrer noopener\">&#8220;RAQET: Large-scale two-component relativistic quantum chemistry program package&#8221;<\/a><br \/>\nM. Hayami, J. Seino, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, S. Hirata, H. Nakai,\u00a0<em>J. Comput. Chem.<\/em>, <strong>38<\/strong>, 2333-2344 (2018).<\/li>\n<li><a href=\"https:\/\/www.jstage.jst.go.jp\/article\/jccj\/18\/3\/18_2019-0022\/_article\/-char\/ja\/\" target=\"_blank\" rel=\"noreferrer noopener\">&#8220;\u76f8\u5bfe\u8ad6\u7684\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0RAQET\u306e\u516c\u958b&#8221;<\/a><br \/>\n\u4e94\u5341\u5e61\u5eb7\u5f18, \u5409\u5ddd\u6b66\u53f8, \u4e2d\u4e95\u6d69\u5df3,\u00a0<em>J. Comput. Chem. Jpn.<\/em>, <strong>18<\/strong>, A6-A11 (2019).<\/li>\n<\/ul>\n<h2 id=\"mce_14\" class=\"editor-rich-text__tinymce mce-content-body\" role=\"textbox\" contenteditable=\"true\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\">\u7406\u8ad6\u30fb\u8a08\u7b97\u624b\u6cd5<\/h2>\n<ul id=\"mce_14\" class=\"editor-rich-text__tinymce mce-content-body\" role=\"textbox\" contenteditable=\"true\" aria-label=\"\u30ea\u30b9\u30c8\u3092\u5165\u529b...\" aria-autocomplete=\"list\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\">\n<li><a href=\"https:\/\/aip.scitation.org\/doi\/10.1063\/1.4729463\">&#8220;Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian&#8221; <\/a><br \/>\nJ. Seino, H. Nakai, <em>J. Chem. Phys.<\/em>, <strong>136<\/strong>, 244102 (2012).<\/li>\n<li><a href=\"https:\/\/aip.scitation.org\/doi\/full\/10.1063\/1.4757263\" target=\"_blank\" rel=\"noreferrer noopener\" aria-label=\"&quot;Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb Interaction&quot; (\u65b0\u3057\u3044\u30bf\u30d6\u3067\u958b\u304f)\">&#8220;Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb Interaction&#8221;<\/a><br \/>\nJ. Seino, H. Nakai, <em>J. Chem. Phys.<\/em>, <strong>137<\/strong>, 144101 (2012).<\/li>\n<li><a href=\"https:\/\/aip.scitation.org\/doi\/full\/10.1063\/1.4813595\" target=\"_blank\" rel=\"noreferrer noopener\" aria-label=\"&quot;Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules&quot; (\u65b0\u3057\u3044\u30bf\u30d6\u3067\u958b\u304f)\">&#8220;Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules&#8221; <\/a><br \/>\nJ. Seino, H. Nakai, <em>J. Chem. Phys.<\/em>, <strong>139<\/strong>, 034109 (2013).<\/li>\n<li><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4850638\">&#8220;Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation&#8221; <\/a><br \/>\nY. Nakajima, J. Seino, H. Nakai, <em>J. Chem. Phys.<\/em>, <strong>139<\/strong>, 244107 (2013).<\/li>\n<li><a href=\"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0009261413015480\">&#8220;Frozen core potential scheme with a relativistic electronic Hamiltonian: <\/a><a href=\"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0009261413015480\">theoretical<\/a><a href=\"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0009261413015480\"> connection between the model potential and all-electron treatments&#8221; <\/a><br \/>\nJ. Seino, M. Tarumi, H. Nakai, <em>Chem. Phys. Lett.<\/em>, <strong>592<\/strong>, 341-348 (2014).<\/li>\n<li><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.23646\">&#8220;Extension of accompanying coordinate expansion and recurrence relations method for general-contraction basis sets&#8221; <\/a><br \/>\nM. Hayami, J. Seino, H. Nakai, <em>J. Comput. Chem.<\/em>, <strong>35<\/strong>, 1517-1527 (2014).<\/li>\n<li><a href=\"http:\/\/dx.doi.org\/10.1063\/1.4921541\">&#8220;Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions&#8221; <\/a><br \/>\nM. Hayami, J. Seino, H. Nakai, <em>J. Chem. Phys.<\/em>, <strong>142<\/strong>, 204110 (2015).<\/li>\n<li><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.5b00928\">&#8220;Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree\u2013Fock Method Based on the Infinite-Order Douglas\u2013Kroll\u2013Hess Relativistic Hamiltonian with Local Unitary Transformation&#8221; <\/a><br \/>\nY. Nakajima, J. Seino, H. Nakai, <em>J. Chem. Theory Comput.<\/em>, <strong>12<\/strong>, 2181-2190 (2016).<\/li>\n<li><a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0009261416303578?via%3Dihub\">&#8220;Assessment of self-consistent field convergence in spin-dependent relativistic calculations&#8221; <\/a><br \/>\nM. Nakano, J. Seino, H. Nakai, <em>Chem. Phys. Lett.<\/em>, <strong>657<\/strong>, 65-71 (2016).<\/li>\n<li><a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0009261416307436?via%3Dihub\">&#8220;Relativistic frozen core potential scheme with relaxation of core electrons&#8221; <\/a><br \/>\nY. Nakajima, J. Seino, M. Hayami, H. Nakai, <em>Chem. Phys. Lett.<\/em>, <strong>663<\/strong>, 97-103 (2016).<\/li>\n<li><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/qua.25356\">&#8220;Development of spin-dependent relativistic open-shell Hartree\u2013Fock theory with time-reversal symmetry (I): The unrestricted approach&#8221; <\/a><br \/>\nM. Nakano, J. Seino, H. Nakai, <em>Int. J. Quantum Chem.<\/em>, <strong>117<\/strong>, e25356 (2017).<\/li>\n<li><a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0009261417300957\">&#8220;Relativistic effect on enthalpy of formation for transition-metal complexes&#8221;<\/a><br \/>\nY. Nakajima, J. Seino, H. Nakai, <em>Chem. Phys. Lett.<\/em>, <strong>673<\/strong>, 24-29 (2017).<\/li>\n<li><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/qua.25366\">&#8220;Development of spin-dependent relativistic open-shell Hartree\u2013Fock theory with time-reversal symmetry (II): The restricted open-shell approach&#8221; <\/a><br \/>\nM. Nakano, R. Nakamura, J. Seino, H. Nakai, <em>Int. J. Quantum Chem.<\/em>, <strong>117<\/strong>, e25366 (2017).<\/li>\n<li><a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0009261417302452\">&#8220;Universal formulation of second-order generalized M\u00f8ller-Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian&#8221;<\/a><br \/>\nM. Nakano, J. Seino, H. Nakai, <em>Chem. Phys. Lett.<\/em>, <strong>675<\/strong>, 137-144 (2017).<\/li>\n<li><a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0009261417304621\">&#8220;Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method&#8221; <\/a><br \/>\nT. Oyama, Y. Ikabata, J. Seino, H. Nakai, <em>Chem. Phys. Lett.<\/em>, <strong>680<\/strong>, 37-43 (2017).<\/li>\n<li><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/jcc.24912\">&#8220;Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions&#8221; <\/a><br \/>\nM. Nakano, T. Yoshikawa, S. Hirata, J. Seino, H. Nakai, <em>J. Comput. Chem.<\/em>, <strong>38<\/strong>, 2520-2527 (2017).<\/li>\n<li><a href=\"https:\/\/aip.scitation.org\/doi\/10.1063\/1.5016581\">&#8220;Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant&#8221; <\/a><br \/>\nM. Hayami, J. Seino, H. Nakai, <em>J. Chem. Phys.<\/em>, <strong>148<\/strong>, 114109 (2018).<\/li>\n<li><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/qua.25640\">&#8220;Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for <\/a><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/qua.25640\">long<\/a><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/qua.25640\"> contraction and high angular momentum&#8221; <\/a><br \/>\nM. Hayami, J. Seino, H. Nakai, <em>Int. J. Quantum Chem.<\/em>, <strong>118<\/strong>, e25640 (2018).<\/li>\n<li><a href=\"https:\/\/aip.scitation.org\/doi\/10.1063\/1.5090523\">&#8220;Extension and acceleration of relativistic density functional theory based on transformed density operator&#8221;<\/a><br \/>\nY. Ikabata, T. Oyama, M. Hayami, J. Seino, H. Nakai, <em>J. Chem. Phys.<\/em>, <strong>150<\/strong>, 164104 (2019).<\/li>\n<li><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.9b00228\">&#8220;Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method using a Modified Chain-of-Spheres Method<\/a><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/qua.25640\">&#8221; <\/a><br \/>\nT. M. Maier, Y. Ikabata, H. Nakai, <em>J. Chem. Theory Comput.<\/em>, <strong>15<\/strong>, 4745\u22124763 (2019).<\/li>\n<li><a href=\"https:\/\/aip.scitation.org\/doi\/full\/10.1063\/1.5125634\">&#8220;Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory&#8221;<\/a><br \/>\nT. M. Maier, Y. Ikabata, H. Nakai, <em>J. Chem. Phys.<\/em>, <strong>151<\/strong>, 174114 (2019).<\/li>\n<li><a href=\"https:\/\/aip.scitation.org\/doi\/10.1063\/5.0010400\">&#8220;Relativistic local hybrid functionals and their impact on 1s core orbital energies&#8221;<\/a><br \/>\nT. M. Maier, Y. Ikabata, H. Nakai, <em>J. Chem. Phys.<\/em>, <strong>152<\/strong>, 214103 (2020).<\/li>\n<\/ul>\n<h2 id=\"mce_15\" class=\"editor-rich-text__tinymce mce-content-body\" role=\"textbox\" contenteditable=\"true\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\">\u7dcf\u8aac\u30fb\u5c55\u671b<\/h2>\n<ul id=\"mce_0\" class=\"editor-rich-text__tinymce mce-content-body\" role=\"textbox\" contenteditable=\"true\" aria-label=\"\u30ea\u30b9\u30c8\u3092\u5165\u529b...\" aria-autocomplete=\"list\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\">\n<li><a href=\"https:\/\/www.jstage.jst.go.jp\/article\/jccj\/13\/1\/13_2013-0010\/_article\/-char\/ja\">&#8220;\u5927\u898f\u6a21\u30fb\u9ad8\u7cbe\u5ea6\u76f8\u5bfe\u8ad6\u7684\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u624b\u6cd5\u306e\u958b\u767a\uff1a\u5143\u7d20\u6226\u7565\u306e\u7406\u8ad6\u57fa\u76e4\u78ba\u7acb\u3092\u76ee\u6307\u3057\u3066&#8221;<\/a><br \/>\n\u6e05\u91ce\u6df3\u53f8, \u4e2d\u4e95\u6d69\u5df3, <em>J. Comput. Chem. Jpn.<\/em>, <strong>13<\/strong>, 1-17 (2014).<\/li>\n<li><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/qua.24758\">&#8220;Large-Scale Two-Component Relativistic Quantum-Chemical Theory: Combination of the Infinite-Order Douglas\u2013Kroll\u2013Hess Method with the Local Unitary Transformation Scheme and the Divide-and-Conquer Method&#8221;<\/a><br \/>\nJ. Seino, H. Nakai, <em>Int. J. Quantum Chem.<\/em>, <strong>115<\/strong>, 253-257 (2015).<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2 &#8220;RAQET: Large-scale two-component relativistic quantum chemistry program package&#8221; M. Hayami &hellip; <a href=\"https:\/\/chem.waseda.ac.jp\/raqet\/?page_id=66\" class=\"more-link\"><span class=\"screen-reader-text\">&#8220;\u8ad6\u6587\u4e00\u89a7&#8221; \u306e<\/span>\u7d9a\u304d\u3092\u8aad\u3080<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_locale":"ja","_original_post":"http:\/\/chem.waseda.ac.jp\/raqet\/?page_id=66","footnotes":""},"class_list":["post-66","page","type-page","status-publish","hentry","ja"],"_links":{"self":[{"href":"https:\/\/chem.waseda.ac.jp\/raqet\/index.php?rest_route=\/wp\/v2\/pages\/66","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/chem.waseda.ac.jp\/raqet\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/chem.waseda.ac.jp\/raqet\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/chem.waseda.ac.jp\/raqet\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/chem.waseda.ac.jp\/raqet\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=66"}],"version-history":[{"count":2,"href":"https:\/\/chem.waseda.ac.jp\/raqet\/index.php?rest_route=\/wp\/v2\/pages\/66\/revisions"}],"predecessor-version":[{"id":143,"href":"https:\/\/chem.waseda.ac.jp\/raqet\/index.php?rest_route=\/wp\/v2\/pages\/66\/revisions\/143"}],"wp:attachment":[{"href":"https:\/\/chem.waseda.ac.jp\/raqet\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=66"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}