{"id":2016,"date":"2011-12-12T02:29:32","date_gmt":"2011-12-11T17:29:32","guid":{"rendered":"http:\/\/www.qcri.or.jp\/lab\/?page_id=2016"},"modified":"2011-12-12T18:22:10","modified_gmt":"2011-12-12T09:22:10","slug":"%e9%9b%bb%e5%ad%90%e5%8a%b1%e8%b5%b7%e7%8a%b6%e6%85%8b%e7%90%86%e8%ab%96%e3%81%ae%e5%b1%95%e9%96%8b-sac-ci%e6%b3%95","status":"publish","type":"page","link":"https:\/\/qcri.or.jp\/lab\/ja\/research_ja\/%e9%9b%bb%e5%ad%90%e5%8a%b1%e8%b5%b7%e7%8a%b6%e6%85%8b%e7%90%86%e8%ab%96%e3%81%ae%e5%b1%95%e9%96%8b-sac-ci%e6%b3%95","title":{"rendered":"\u96fb\u5b50\u52b1\u8d77\u72b6\u614b\u7406\u8ad6\u306e\u5c55\u958b (SAC-CI\u6cd5)"},"content":{"rendered":"<div id=\"paragraph\">\n<div>\n<p><a rel=\"attachment wp-att-2017\" href=\"https:\/\/qcri.or.jp\/lab\/ja\/research_ja\/%e9%9b%bb%e5%ad%90%e5%8a%b1%e8%b5%b7%e7%8a%b6%e6%85%8b%e7%90%86%e8%ab%96%e3%81%ae%e5%b1%95%e9%96%8b-sac-ci%e6%b3%95\/attachment\/sac_ja\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-2017\" title=\"SAC_ja\" src=\"https:\/\/qcri.or.jp\/lab\/wp-content\/uploads\/2011\/12\/SAC_ja.png\" alt=\"\" width=\"657\" height=\"495\" srcset=\"https:\/\/qcri.or.jp\/lab\/wp-content\/uploads\/2011\/12\/SAC_ja.png 657w, https:\/\/qcri.or.jp\/lab\/wp-content\/uploads\/2011\/12\/SAC_ja-150x113.png 150w, https:\/\/qcri.or.jp\/lab\/wp-content\/uploads\/2011\/12\/SAC_ja-300x226.png 300w\" sizes=\"auto, (max-width: 657px) 100vw, 657px\" \/><\/a><\/p>\n<p>SAC\/SAC-CI\u6cd5\u306f\u5206\u5b50\u306e\u57fa\u5e95\u72b6\u614b\u3068\u52b1\u8d77\u72b6\u614b\u3092\u6b63\u78ba\u306b\u8a08\u7b97\u3067\u304d\u308b\u91cf\u5b50\u5316\u5b66\u7406\u8ad6\u3067\u3042\u308a\u30011978\u5e74\u306b\u4e2d\u8fbb\u3068\u5e73\u5c3e\u306b\u3088\u3063\u3066\u63d0\u6848\u3055\u308c\u3001\u73fe\u5728\u306fGaussian09\u306b\u642d\u8f09\u3055\u308c\u3001\u4e16\u754c\u4e2d\u306e\u7814\u7a76\u8005\u306b\u3088\u3063\u3066\u4f7f\u308f\u308c\u3066\u3044\u308b\u3002SAC\u6cd5\u3067\u4e00\u91cd\u9805\u306e\u9589\u6bbb\uff08\u57fa\u5e95\uff09\u72b6\u614b\u3092\u8a08\u7b97\u3057\u3001SAC-CI\u6cd5\u3067\u4e00\u91cd\u9805\u52b1\u8d77\u72b6\u614b\u3001\u4e09\u91cd\u9805\u57fa\u5e95\u30fb\u52b1\u8d77\u72b6\u614b\u3001\u30a4\u30aa\u30f3\u5316\u72b6\u614b\u30fb\u96fb\u5b50\u4ed8\u52a0\u72b6\u614b\uff08\u4e8c\u91cd\u9805\u57fa\u5e95\u30fb\u52b1\u8d77\u72b6\u614b\uff09\u3001\u3055\u3089\u306b\u306f\u4e94\u91cd\u9805\u304b\u3089\u4e03\u91cd\u9805\u306e\u57fa\u5e95\u30fb\u52b1\u8d77\u72b6\u614b\u3092\u8a08\u7b97\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002\u307e\u305f\u6838\u306b\u50cd\u304f\u529b\u3092\u30a8\u30cd\u30eb\u30ae\u30fc\u52fe\u914d\u6cd5\u306b\u3088\u308a\u6c42\u3081\u308b\u3053\u3068\u304c\u3067\u304d\u3001\u69d8\u3005\u306a\u72b6\u614b\u306e\u69cb\u9020\u3001\u30b9\u30da\u30af\u30c8\u30eb\u3001\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u306b\u5fdc\u7528\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002\u3053\u308c\u3089\u5168\u3066\u306e\u72b6\u614b\u3092\u542b\u3080\u5316\u5b66\u3068\u7269\u7406\u3092\u5bfe\u8c61\u3068\u3059\u308b\u5927\u5909\u6709\u7528\u306a\u7406\u8ad6\u30fb\u30d7\u30ed\u30b0\u30e9\u30e0\u4f53\u7cfb\u3067\u3042\u308b\u3002<\/p>\n<p>\u6700\u8fd1\u958b\u767a\u4e2d\u306e\u65b9\u6cd5\u3068\u3057\u3066\u306f\u3001\u5de8\u5927\u7cfb\u5411\u3051\u306eGiant SAC-CI\u6cd5, \u5185\u6bbb\u306e\u958b\u6bbb\u30e9\u30c2\u30ab\u30eb\u306e\u8a08\u7b97\u306b\u6709\u7528\u306aOR-SAC-CI\u6cd5, \u591a\u96fb\u5b50\u52b1\u8d77\u72b6\u614b\u306b\u6709\u7528\u306aDirect SAC-CI general-R\u6cd5, \u591a\u5c64\u304b\u3089\u306a\u308b\u5de8\u5927\u7cfb\u306eONIOM SAC-CI\u6cd5, MCD\u306e\u8a08\u7b97\u304c\u3067\u304d\u308bSAC-CI MCD, \u53cd\u5fdc\u7cfb\u306eMR-SAC\/SAC-CI\u6cd5, \u6eb6\u5a92\u52b9\u679c\u3092\u304d\u3063\u3061\u308a\u8003\u3048\u308bPCM-SAC-CI\u6cd5\u306a\u3069\u304c\u3042\u308a\u3001\u5c06\u6765\u3053\u308c\u3089\u3092Gaussian09\u306b\u7d71\u5408\u3059\u308b\u4e88\u5b9a\u3067\u3042\u308b\u3002<\/p>\n<p>?\u6700\u8fd1\u306eSAC-CI\u6cd5\u306e\u5fdc\u7528\u4f8b\u3068\u3057\u3066\u3001Giant SAC-CI\u6cd5\u306b\u3088\u308bDNA\u3084\u86cb\u767d\u8cea\u3001\u5149\u8a98\u8d77\u76f8\u8ee2\u79fb\u306e\u30e1\u30ab\u30cb\u30ba\u30e0\u3068\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u3001DNA\u87ba\u65cb\u69cb\u9020\u306e\u5186\u4e8c\u8272\u6027\u30b9\u30da\u30af\u30c8\u30eb\u3001PCM\u306b\u3088\u308b\u6eb6\u5a92\u52b9\u679c\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u52fe\u914d\u6cd5\u306b\u3088\u308b\u52b1\u8d77\u72b6\u614b\u306e\u69cb\u9020\u3068\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u3001\u8996\u899a\u306e\u5149\u751f\u7269\u5b66\u3001General-R\u6cd5\u306b\u3088\u308b\u7cbe\u5bc6\u5206\u5149\u3001\u7b49\u306e\u7814\u7a76\u304c\u3042\u308b\u3002<\/p>\n<\/div>\n<hr \/>\n<div id=\"reference\"><strong>References<\/strong><\/div>\n<ul>\n<li>SAC-CI website: <a href=\"http:\/\/www.sbchem.kyoto-u.ac.jp\/nakatsuji-lab\/sacci.html\">http:\/\/www.sbchem.kyoto-u.ac.jp\/nakatsuji-lab\/sacci.html<\/a><\/li>\n<li>Cluster Expansion of the Wavefunction. Pseudo-Orbital Theory Applied to Spin Correlation, H. Nakatsuji and K. Hirao, Chem. Phys. Lett., 47(3), 569-571 (1977).<\/li>\n<li>Cluster Expansion of the Wavefunction. Symmetry-Adapted-Cluster (SAC) Expansion, Its Variational Determination, and Extension of Open-Shell Orbital Theory, H. Nakatsuji and K. Hirao, J. Chem. Phys., 68(5), 2053-2065 (1978).<\/li>\n<li>Cluster Expansion of the Wavefunction. Excited States, H. Nakatsuji, Chem. Phys. Lett., 59(2), 362-364 (1978).<\/li>\n<li>Cluster Expansion of the Wavefunction. Electron Correlations in Ground and Excited States by SAC (Symmetry-Adapted-Cluster) and SAC-CI Theories, H. Nakatsuji, Chem. Phys. Lett., 67(2,3), 329-333 (1979).<\/li>\n<li>Cluster Expansion of the Wavefunction. Calculation of Electron Correlations in Ground and Excited States by SAC and SAC-CI Theories, H. Nakatsuji, Chem. Phys. Lett., 67(2,3), 334-342 (1979).<\/li>\n<li>Electronic Structures of Ground, Excited, Ionized, and Anion States Studied by the SAC\/SAC-CI Theory, H. Nakatsuji, Acta Chimica Hungarica, Models in Chemistry, 129(5), pp.719-776 (1992).<\/li>\n<li>SAC-CI Method: Theoretical Aspects and Some Recent Topics, H. Nakatsuji, in Computational Chemistry &#8211; Reviews of Current Trends, Vol. 2, p. 62-124 (1997).<\/li>\n<li>Description of Two- and Many-Electron Processes by the SAC-CI Method, H. Nakatsuji, Chem. Phys. Lett., 177(3), 331-337 (1991).<\/li>\n<li>SAC-CI Method Applied to High-Spin Multiplicity, H. Nakatsuji and M. Ehara, J. Chem. Phys., 98(9), 7179-7184 (1993).<\/li>\n<li>SAC-CI and Full CI Calculations for the Singlet and Triplet Excited States of H<sub>2<\/sub>O, H. Nakatsuji, K. Hirao, and Y. Mizukami, Chem. Phys. Lett., 179(5,6), 555-558 (1991).<\/li>\n<li>Analytical Energy Gradient of the Ground, Excited, Ionized and Electron-Attached States Calculated by the SAC\/SAC-CI Method, T. Nakajima and H. Nakatsuji, Chem. Phys. Lett., 280 (1,2) 79-84 (1997).<\/li>\n<li>Analytical Energy Gradients of the Excited, Ionized and Electron-Attached States Calculated by the SAC-CI General-R Method, M. Ishida, K. Toyoda, M. Ehara and H. Nakatsuji, Chem. Phys. Lett., 347, 493-498 (2001).<\/li>\n<li>Inner-Shell Ionizations and Satellites Studied by the Open-Shell Reference Symmetry-Adapted Cluster\/Symmetry-Adapted Cluster Configuration-Interaction Method, Y. Ohtsuka and H. Nakatsuji, J. Chem. Phys. 124, 054110-1-5 (2006).<\/li>\n<\/ul>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>SAC\/SAC-CI\u6cd5\u306f\u5206\u5b50\u306e\u57fa\u5e95\u72b6\u614b\u3068\u52b1\u8d77\u72b6\u614b\u3092\u6b63\u78ba\u306b\u8a08\u7b97\u3067\u304d\u308b\u91cf\u5b50\u5316\u5b66\u7406\u8ad6\u3067 &hellip; <a href=\"https:\/\/qcri.or.jp\/lab\/ja\/research_ja\/%e9%9b%bb%e5%ad%90%e5%8a%b1%e8%b5%b7%e7%8a%b6%e6%85%8b%e7%90%86%e8%ab%96%e3%81%ae%e5%b1%95%e9%96%8b-sac-ci%e6%b3%95\">\u7d9a\u304d\u3092\u8aad\u3080 <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"parent":1598,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2016","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/2016","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/comments?post=2016"}],"version-history":[{"count":6,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/2016\/revisions"}],"predecessor-version":[{"id":2037,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/2016\/revisions\/2037"}],"up":[{"embeddable":true,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/1598"}],"wp:attachment":[{"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/media?parent=2016"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}