{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T22:59:39Z","timestamp":1777589979062,"version":"3.51.4"},"reference-count":128,"publisher":"American Chemical Society (ACS)","issue":"16","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2011,4,28]]},"DOI":"10.1021\/jp103536w","type":"journal-article","created":{"date-parts":[[2010,6,29]],"date-time":"2010-06-29T17:42:48Z","timestamp":1277833368000},"page":"3665-3678","source":"Crossref","is-referenced-by-count":31,"title":["Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient Method"],"prefix":"10.1021","volume":"115","author":[{"given":"Sudip","family":"Chattopadhyay","sequence":"first","affiliation":[{"name":"Department of Chemistry, Bengal Engineering and Science University, Shibpur, Howrah 711103, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rajat K.","family":"Chaudhuri","sequence":"additional","affiliation":[{"name":"Indian Institute of Astrophysics, Bangalore 560034, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Karl F.","family":"Freed","sequence":"additional","affiliation":[{"name":"The James Franck Institute and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2010,6,29]]},"reference":[{"key":"ref1\/cit1","first-page":"1","volume":"110","author":"Paldus J.","year":"1999","journal-title":"Adv. Chem. Phys."},{"key":"ref2\/cit2","volume-title":"Reviews in Computational Chemistry","author":"Crawford T. D.","year":"2000"},{"key":"ref3\/cit3","volume-title":"Theory and Applications of Computational Chemistry: The First Forty Years","author":"Bartlett R. J.","year":"2005"},{"key":"ref3\/cit3a","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1103\/RevModPhys.79.291","volume":"79","author":"Bartlett R. J.","year":"2007","journal-title":"Rev. Mod. Phys."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1080\/0144235021000053811","volume":"21","author":"Piecuch P.","year":"2002","journal-title":"Int. Rev. Phys. Chem."},{"key":"ref4\/cit4a","unstructured":"Piecuch, P.; W\u0142och, M.; Varandas, A. J. C.InTopics in the Theory of Chemical and Physical Systems;Lahmar, S.; Maruani, J.; Wilson, S.; Delgado-Barrio, G., Eds.Progress in Theoretical Chemistry and Physics 16;Springer:Dordrecht, The Netherlands, 2007; p63."},{"key":"ref5\/cit5","volume-title":"Many-Body Methods in Quantum Chemistry","author":"Freed K. F.","year":"1988"},{"key":"ref6\/cit6","first-page":"219","volume":"93","author":"Roos B. O.","year":"1996","journal-title":"Adv. Chem. Phys."},{"key":"ref6\/cit6a","volume-title":"Theory and Applications of Computational Chemistry: The First Forty Years","author":"Roos B. O.","year":"2005"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1002\/9780470125915.ch2","volume":"14","author":"Crawford T. D.","year":"2000","journal-title":"Rev. Comput. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","unstructured":"Pahari, D.; Chattopadhyay, S.; Das, S.; Mukherjee, D.; Mahapatra, U. S.InTheory and Applications of Computational Chemistry: The First 40 Years;Dytkstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.Elsevier:Amsterdam, 2005; p581.","DOI":"10.1016\/B978-044451719-7\/50065-2"},{"key":"ref8\/cit8a","volume-title":"Recent Progress in Coupled Cluster Methods","author":"Paldus J.","year":"2010"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1021\/ar0402006","volume":"39","author":"Krylov A. I.","year":"2006","journal-title":"Acc. Chem. Res."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1088\/0031-8949\/21\/3-4\/014","volume":"21","author":"Siegbahn P. E.","year":"1980","journal-title":"Phys. Scr."},{"key":"ref10\/cit10a","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/0301-0104(80)80045-0","volume":"48","author":"Roos B. O.","year":"1980","journal-title":"Chem. Phys."},{"key":"ref10\/cit10b","first-page":"175","volume":"14","author":"Roos B. O.","year":"1980","journal-title":"Int. J. Quantum Chem."},{"key":"ref10\/cit10c","first-page":"399","volume":"69","author":"Roos B. O.","year":"1987","journal-title":"Adv. Chem. Phys."},{"key":"ref10\/cit10d","series-title":"Lecture Notes in Quantum Chemistry vol. 58","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-642-58150-2","volume-title":"Quantum Chemistry-European Summer School in Quantum Chemistry","author":"Roos B. O.","year":"1992","edition":"1"},{"key":"ref11\/cit11","first-page":"63","volume":"69","author":"Shephard R.","year":"1987","journal-title":"Adv. Chem. Phys."},{"key":"ref11\/cit11a","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1146\/annurev.physchem.49.1.233","volume":"49","author":"Schmidt M. W.","year":"1998","journal-title":"Annu. Rev. Phys. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1016\/0003-4916(72)90315-6","volume":"73","author":"Schucan T. H.","year":"1972","journal-title":"Ann. Phys.(N. Y.)"},{"key":"ref12\/cit12a","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1016\/0003-4916(73)90044-4","volume":"76","author":"Schucan T. H.","year":"1973","journal-title":"Ann. Phys.(N. Y.)"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"2026","DOI":"10.1063\/1.1670363","volume":"49","author":"Silverstone H.","year":"1968","journal-title":"J. Chem. Phys."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1285","DOI":"10.1103\/PhysRevA.1.1285","volume":"1","author":"Huzinaga S.","year":"1970","journal-title":"Phys. Rev. A"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"8754","DOI":"10.1063\/1.472735","volume":"105","author":"Stevens J. E.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"2592","DOI":"10.1063\/1.1337053","volume":"114","author":"Potts D. M.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"044317","DOI":"10.1063\/1.1834511","volume":"122","author":"Taylor C. M.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref18\/cit18","volume-title":"Modern Theoretical Chemistry","author":"Bobrowitcz F. W.","year":"1977"},{"key":"ref18\/cit18a","doi-asserted-by":"crossref","first-page":"2986","DOI":"10.1063\/1.467611","volume":"101","author":"Murphy R. B.","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"9227","DOI":"10.1063\/1.472754","volume":"105","author":"Hirao K.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref19\/cit19a","doi-asserted-by":"crossref","first-page":"9966","DOI":"10.1063\/1.475300","volume":"107","author":"Hirao K.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref19\/cit19b","volume-title":"Theory and Applications of Computational Chemistry: The First Forty Years","author":"Nakano H.","year":"2005"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1016\/S0009-2614(99)00964-1","volume":"312","author":"Kallay M.","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"ref20\/cit20a","doi-asserted-by":"crossref","first-page":"878","DOI":"10.1063\/1.1427918","volume":"116","author":"Rosta E.","year":"2002","journal-title":"J. Chem. Phys."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"11591","DOI":"10.1063\/1.1624593","volume":"119","author":"Hupp T.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"4462","DOI":"10.1063\/1.1449459","volume":"116","author":"Chan G. K.-L.","year":"2002","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22a","doi-asserted-by":"crossref","first-page":"8551","DOI":"10.1063\/1.1574318","volume":"118","author":"Chan G. K.-L.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1080\/00268970500417952","volume":"104","author":"Robinson D.","year":"2006","journal-title":"J. W. Mol. Phys."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1002\/jcc.20319","volume":"27","author":"Ma J.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1021\/ar0402006","volume":"39","author":"Krylov A. I.","year":"2006","journal-title":"Acc. Chem. Res."},{"key":"ref25\/cit25a","doi-asserted-by":"crossref","first-page":"84107","DOI":"10.1063\/1.2006091","volume":"123","author":"Slipchenko L. V.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref26\/cit26","first-page":"1","volume":"69","author":"Werner H. J.","year":"1987","journal-title":"Adv. Chem. Phys."},{"key":"ref26\/cit26a","doi-asserted-by":"crossref","first-page":"144115","DOI":"10.1063\/1.2883980","volume":"128","author":"Zgid D.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref26\/cit26b","doi-asserted-by":"crossref","first-page":"144117","DOI":"10.1063\/1.2883976","volume":"128","author":"Ghosh D.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref26\/cit26c","doi-asserted-by":"crossref","first-page":"2178","DOI":"10.1002\/qua.22099","volume":"109","author":"Yanai T.","year":"2009","journal-title":"Int. J. Quantum Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"414","DOI":"10.1016\/0009-2614(69)80154-5","volume":"3","author":"Hunt W.","year":"1969","journal-title":"Chem. Phys. Lett."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1016\/0009-2614(72)80489-5","volume":"16","author":"Morokuma K.","year":"1972","journal-title":"Chem. Phys. Lett."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"5849","DOI":"10.1063\/1.467148","volume":"100","author":"Palmieri P.","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"084103","DOI":"10.1063\/1.3069296","volume":"130","author":"Smalla D. W.","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/(SICI)1097-461X(1999)73:1<1::AID-QUA1>3.0.CO;2-0","volume":"73","author":"Faglioni F.","year":"1999","journal-title":"Int. J. Quantum Chem."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"144304","DOI":"10.1063\/1.2837662","volume":"128","author":"Chaudhuri R. K.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref32\/cit32a","doi-asserted-by":"crossref","first-page":"244108","DOI":"10.1063\/1.3046454","volume":"129","author":"Chattopadhyay S.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"374","DOI":"10.1016\/0009-2614(92)85354-D","volume":"190","author":"Hirao K.","year":"1992","journal-title":"Chem. Phys. Lett."},{"key":"ref33\/cit33a","doi-asserted-by":"crossref","first-page":"397","DOI":"10.1016\/0009-2614(92)85710-R","volume":"196","author":"Hirao K.","year":"1992","journal-title":"Chem. Phys. Lett."},{"key":"ref33\/cit33b","doi-asserted-by":"crossref","first-page":"517","DOI":"10.1002\/qua.560440847","volume":"26","author":"Hirao K.","year":"1992","journal-title":"Int. J. Quantum Chem."},{"key":"ref33\/cit33c","doi-asserted-by":"crossref","first-page":"430","DOI":"10.1016\/0009-2614(95)00160-6","volume":"235","author":"Hirao K.","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"ref33\/cit33d","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/S0166-1280(98)00156-0","volume":"451","author":"Hashimoto T.","year":"1998","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"ref33\/cit33e","doi-asserted-by":"crossref","first-page":"621","DOI":"10.1063\/1.1379328","volume":"115","author":"Choe Y.-K.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref33\/cit33f","doi-asserted-by":"crossref","first-page":"729","DOI":"10.1080\/00268970110095138","volume":"100","author":"Nakao Y.","year":"2002","journal-title":"Mol. Phys."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"7983","DOI":"10.1063\/1.465674","volume":"99","author":"Nakano H.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1007\/BF01167279","volume":"89","author":"Paldus J.","year":"1994","journal-title":"Theor. Chim. Acta"},{"key":"ref35\/cit35a","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1063\/1.474355","volume":"107","author":"Li X.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/0022-2852(71)90008-7","volume":"40","author":"Pulay P.","year":"1971","journal-title":"J. Mol. Spectrosc."},{"key":"ref37\/cit37","volume-title":"A New Dimension in Quantum Chemistry: Analytic Derivative Methods in Ab-initio Molecular Electronic Structure Theory","author":"Yamaguchim Y.","year":"1994"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"5031","DOI":"10.1063\/1.447489","volume":"81","author":"Handy N. C.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38a","volume-title":"Advances in Molecular Vibrations and Collision Dynamics","author":"Bartlett R. J.","year":"1991"},{"key":"ref38\/cit38b","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1016\/S0065-3276(08)60031-3","volume":"23","author":"Gauss J.","year":"1992","journal-title":"Adv. Quantum Chem."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"114103","DOI":"10.1063\/1.2566692","volume":"126","author":"Chaudhuri R. K.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref40\/cit40","series-title":"Advanced Series in Physical Chemistry","volume-title":"Modern Electronic Structure Theory Part 2","author":"Shepard R.","year":"1995"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"2660","DOI":"10.1063\/1.447061","volume":"80","author":"Hoffmann M. R.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref41\/cit41a","doi-asserted-by":"crossref","first-page":"617","DOI":"10.1080\/00268979909482998","volume":"96","author":"Bernhardsson A.","year":"1999","journal-title":"Mol. Phys."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1002\/qua.560550210","volume":"55","author":"Szalay P. G.","year":"1995","journal-title":"Int. J. Quantum Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"224106","DOI":"10.1063\/1.1877072","volume":"122","author":"Levchenko S. V.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"8754","DOI":"10.1063\/1.472735","volume":"105","author":"Stevens J. E.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"5660","DOI":"10.1063\/1.475975","volume":"108","author":"Nakano H.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"3832","DOI":"10.1063\/1.479686","volume":"111","author":"Ajitha D.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref46\/cit46a","doi-asserted-by":"crossref","first-page":"1979","DOI":"10.1063\/1.1383588","volume":"115","author":"Shamasundar K. R.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"651","DOI":"10.1063\/1.1579467","volume":"119","author":"Dudley T. J.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"5044","DOI":"10.1063\/1.1597672","volume":"119","author":"Celani P.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"352","DOI":"10.1002\/jcc.20350","volume":"27","author":"Dudley T. J.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"144112","DOI":"10.1063\/1.2192508","volume":"124","author":"Demel O.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref50\/cit50a","doi-asserted-by":"crossref","first-page":"114103","DOI":"10.1063\/1.2770705","volume":"127","author":"Pittner J.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"064109","DOI":"10.1063\/1.3204017","volume":"131","author":"Prochnow E.","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1016\/j.cplett.2010.04.005","volume":"491","author":"Chattopadhyay S.","year":"2010","journal-title":"Chem. Phys. Lett."},{"key":"ref52\/cit52a","doi-asserted-by":"crossref","first-page":"034105","DOI":"10.1063\/1.3290203","volume":"132","author":"Chaudhuri R. K.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"1347","DOI":"10.1002\/jcc.540141112","volume":"14","author":"Schmidt M. W.","year":"1993","journal-title":"J. Comput. Chem."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S1387-3806(00)00160-3","volume":"201","author":"Debbert S. L.","year":"2000","journal-title":"Int. J. Mass Spectrom."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"5757","DOI":"10.1002\/anie.200351195","volume":"42","author":"Schreiner P. R.","year":"2003","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"174101","DOI":"10.1063\/1.2999560","volume":"129","author":"Li X.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"3118","DOI":"10.1021\/ja00191a002","volume":"111","author":"Scheiner A. C.","year":"1989","journal-title":"J. Am. Chem. Soc."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"805","DOI":"10.1142\/S0219633608004131","volume":"07","author":"Li X.","year":"2008","journal-title":"J. Theor. Comput. Chem."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"4572","DOI":"10.1063\/1.470645","volume":"103","author":"Woon D. E.","year":"1995","journal-title":"J. Chem. Phys."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","author":"Krishnan R.","year":"1980","journal-title":"J. Chem. Phys."},{"key":"ref61\/cit61","unstructured":"Basis sets were obtained from: Basis Set Exchange, v1.2.2;www.emsl.pnl.gov\/forms\/basisform.html."},{"key":"ref61\/cit61a","doi-asserted-by":"crossref","first-page":"1571","DOI":"10.1002\/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P","volume":"17","author":"Feller D.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref61\/cit61b","doi-asserted-by":"crossref","first-page":"1045","DOI":"10.1021\/ci600510j","volume":"47","author":"Schuchardt K. L.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref61\/cit61c","unstructured":"Seewww.emsl.pnl.gov\/ forms\/basisform.html."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1002\/anie.197200921","volume":"11","author":"Salem L.","year":"1972","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"5726","DOI":"10.1021\/ja00434a068","volume":"98","author":"Baseman R. J.","year":"1976","journal-title":"J. Am. Chem. Soc."},{"key":"ref63\/cit63a","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1002\/anie.199300741","volume":"32","author":"Maier G.","year":"1993","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1021\/ja9532547","volume":"118","author":"Wenthold P. G.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"9664","DOI":"10.1021\/jp953697x","volume":"100","author":"Cramer C. J.","year":"1996","journal-title":"J. Phys. Chem."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"4694","DOI":"10.1063\/1.1498819","volume":"117","author":"Slipchenko L. V.","year":"2002","journal-title":"J. Chem. Phys."},{"key":"ref66\/cit66a","doi-asserted-by":"crossref","first-page":"6874","DOI":"10.1063\/1.1561052","volume":"118","author":"Slipchenko L. V.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"11765","DOI":"10.1021\/jp057546y","volume":"110","author":"Brabec J.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"174101","DOI":"10.1063\/1.2999560","volume":"129","author":"Li X.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"11895","DOI":"10.1021\/jp800577q","volume":"112","author":"Demel O.","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"224105","DOI":"10.1063\/1.2137318","volume":"123","author":"Piecuch P.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref70\/cit70a","doi-asserted-by":"crossref","first-page":"467","DOI":"10.1016\/j.cplett.2005.10.116","volume":"418","author":"Piecuch P.","year":"2006","journal-title":"Chem. Phys. Lett."},{"key":"ref70\/cit70b","doi-asserted-by":"crossref","first-page":"11359","DOI":"10.1021\/jp072535l","volume":"111","author":"W\u0142och M.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"6257","DOI":"10.1063\/1.474289","volume":"107","author":"Li X.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref71\/cit71a","volume-title":"Correlation and Localization, Topics in Current Chemistry","author":"Paldus J.","year":"1999"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"6171","DOI":"10.1063\/1.478523","volume":"110","author":"Mahapatra U. S.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref72\/cit72a","doi-asserted-by":"crossref","first-page":"154113","DOI":"10.1063\/1.2357923","volume":"125","author":"Evangelista F. A.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref73\/cit73","unstructured":"From the electronic structure point of view, triradicals are species with three unpaired electrons distributed in three quasi-degenerate orbitals. This definition is an extension of Salem\u2019s definition of diradicals as molecules with two electrons occupying two quasi-degenerate orbitals."},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"2829","DOI":"10.1021\/ja981681p","volume":"121","author":"Bettinger H. F.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref74\/cit74a","doi-asserted-by":"crossref","first-page":"12612","DOI":"10.1021\/ja0276570","volume":"124","author":"Lardin H. A.","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"ref75\/cit75","doi-asserted-by":"crossref","first-page":"10638","DOI":"10.1021\/jp0528212","volume":"109","author":"Krylov A. I.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"9614","DOI":"10.1063\/1.1569845","volume":"118","author":"Slipchenko L. V.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref76\/cit76a","doi-asserted-by":"crossref","first-page":"6581","DOI":"10.1021\/jp049007j","volume":"108","author":"Cristian A. M. C.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref76\/cit76b","doi-asserted-by":"crossref","first-page":"5071","DOI":"10.1021\/jp0714522","volume":"111","author":"Koziol L.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref76\/cit76c","doi-asserted-by":"crossref","first-page":"194105","DOI":"10.1063\/1.3013087","volume":"129","author":"Manohar P. U.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"6306","DOI":"10.1002\/anie.200501912","volume":"44","author":"Venkataramani S.","year":"2005","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref78\/cit78","doi-asserted-by":"crossref","first-page":"5803","DOI":"10.1063\/1.455556","volume":"89","author":"Werner H. J.","year":"1988","journal-title":"J. Chem. Phys."},{"key":"ref78\/cit78a","doi-asserted-by":"crossref","first-page":"514","DOI":"10.1016\/0009-2614(88)87412-8","volume":"145","author":"Knowles P. J.","year":"1988","journal-title":"J. Chem. Phys. Lett."},{"key":"ref79\/cit79","doi-asserted-by":"crossref","first-page":"645","DOI":"10.1080\/002689796173967","volume":"89","author":"Werner H.","year":"1996","journal-title":"Mol. Phys."},{"key":"ref80\/cit80","doi-asserted-by":"crossref","first-page":"3600","DOI":"10.1063\/1.470243","volume":"103","author":"Szalay P. G.","year":"1995","journal-title":"J. Phys. Chem."},{"key":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1016\/0009-2614(88)87388-3","volume":"143","author":"Gdanitz R. J.","year":"1988","journal-title":"Chem. Phys. Lett."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp103536w","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,22]],"date-time":"2025-02-22T09:53:48Z","timestamp":1740218028000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp103536w"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,6,29]]},"references-count":128,"journal-issue":{"issue":"16","published-print":{"date-parts":[[2011,4,28]]}},"alternative-id":["10.1021\/jp103536w"],"URL":"https:\/\/doi.org\/10.1021\/jp103536w","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,6,29]]}}}