State-specific multireference complete-active-space coupled-cluster approach versus other quantum chemical methods: dissociation of the N₂ molecule

References

• Coester , F . 1958 . Nucl. Phys. , 7 : 421 H. Kummel, Nucl. Phys. 17,477 (1960); O. Sinanoglu, J. Chem. Phys. 36, 706 (1962); J. i ek, J. Phys. Chem. 45, 4256 (1966)
   Web of Science ®Google Scholar
• Bartlett , RJ and PurvisIII , GD . 1978 . Int. Quantum Chem. , 14 : 561 R. J.Bartlett Ann. Rev. Phys. Chem. 32, 359 (1981)
   Web of Science ®Google Scholar
• Paldus , J , Cizek , J and Shavitt , I . 1972 . Phys Rev A , 5 : 50
   Web of Science ®Google Scholar
• Kucharski , SA and Bartlett , RJ . 1986 . Adv. Quantum Chem , 18 : 281
   Web of Science ®Google Scholar
• Paldus , J . 1994 . “ Methods in Computational Molecular Physics ” . In NATO ASI Series , Edited by: Wilson , S and Diercksen , GFH . Vol. 293 , 99 – 194 . New York : Plenum Press .
   Google Scholar
• Bartlett , RJ and Stanton , JF . 1994 . inReviews in Computational Chemistry , Edited by: Lipkowitz , KB and Boyd , DB . Vol. 5 , 65 – 194 . New York : VCH Publishers .
   Google Scholar
• Crawford , TD and Schaefer , HF . 1999 . inReviews in Computational Chemistry , Edited by: Lipkowitz , KB and Boyd , DB . Vol. 10 , 33 New-York : VCH publishers .
   Google Scholar
• Gauss , J . 1998 . Encyclopedia of Computational Chemistry , Edited by: PVR , Schleger . 615 New York : Wiley .
   Google Scholar
• Mukherjee , D and Pal , S . 1989 . Adv. Quantum Chem. , 20 : 291 D. E. Bernholdt and R. J. Bartlett, Adv. Quantum Chem. 34, 271 (1999); C. M. Rittby and R. J. Bartlett, Theor. Chim. Acta 80, 469 (1991).
   Web of Science ®Google Scholar
• Paldus , J . 1992 . Methods in Computational Molecular Physics , Edited by: Wilson , S and Diercksen , GFH . 99 – 104 . New York : Plenum .
   Google Scholar
• Laidig , WD and Bartlett , RJ . 1984 . Chem. Phys. Lett. , 104 : 424
   Web of Science ®Google Scholar
• Laidig , WD , Saxe , P and Bartlett , RJ . 1987 . J. Chem. Phys. , 86 : 887
   Web of Science ®Google Scholar
• Oliphant , N and Adamowicz , L . 1991 . J. Chem. Phys. , 94 : 1229 ibid. 96, 3739 (1992)
   Web of Science ®Google Scholar
• Sinanoglu , O . 1964 . Adv Chem Phys , 6 : 35
   Google Scholar
• Mok , DKW , Neumann , R and Handy , NC . 1996 . J. Phys. Chem. , 100 : 6225
   Web of Science ®Google Scholar
• Ivanov , VV and Adamowicz , L . 2000 . J. Chem. Phys. , 112 : 9258
   Web of Science ®Google Scholar
• Ivanov , VV and Adamowicz , L . 2000 . J Chem Phys , 113 : 8503
   Web of Science ®Google Scholar
• Lyakh , DI , Ivanov , VV and Adamowicz , L . 2005 . J. Chem. Phys. , 122 : 024108
   PubMed Web of Science ®Google Scholar
• Piecuch , P , Oliphant , N and Adamowicz , L . 1993 . J. Chem. Phys. , 99 : 1875
   Web of Science ®Google Scholar
• Piecuch , P and Adamowicz , L . 1994 . J. Chem. Phys. , 100 : 5792
   Web of Science ®Google Scholar
• Lyakh , DI , Ivanov , VV and Adamowicz , L . 2006 . Theor. Chem. Acc. , 116 : 427
   Web of Science ®Google Scholar
• Ivanov , VV , Adamowicz , L and Lyakh , DI . 2005 . Coll. Czech. Chem. Comm. , 70 : 1017
   Google Scholar
• Ivanov , VV , Adamowicz , L and Lyakh , DI . 2006 . Int. J.Quantum Chem. , 106 : 2875
   Web of Science ®Google Scholar
• Ivanov , VV , Adamowicz , L and Lyakh , DI . 2006 . J. Chem. Phys. , 124 : 184302
   PubMed Web of Science ®Google Scholar
• Ivanov , VV , Adamowicz , L and Lyakh , DI . 2006 . J. Molec. Struct THEOCHEM , 768 : 97
   Google Scholar
• Piecuch , P , Kucharski , SA and Bartlett , RJ . 1999 . J Chem Phys. , 110 : 6103
   Web of Science ®Google Scholar
• Kallay , M , Szalay , PG and Surjan , PR . 2002 . J Chem Phys , 117 : 980
   Web of Science ®Google Scholar
• Olsen , J . 2000 . J Chem Phys , 113 : 7140
   Web of Science ®Google Scholar
• Krogh , JW and Olsen , J . 2001 . Chem Phys Lett , 344 : 578
   Web of Science ®Google Scholar
• Olsen , J . july 2001 . General coupled-cluster methods theory and application presented at Molecular Quantum Mechanics:Right Answer for the Right Reason , july , 21 – 26 . USA : Seattle .
   Google Scholar
• Kinoshita , T , Hino , O and Bartlett , RJ . 2005 . J. Chem. Phys. , 123 : 074106
   PubMed Web of Science ®Google Scholar
• Li , X and Paldus , J . 2001 . J. Chem. Phys. , 115 : 5774
   Web of Science ®Google Scholar
• Kowalski , K and Piecuch , P . 2000 . J. Chem. Phys. , 113 : 5644
   Web of Science ®Google Scholar
• Piecuch , P , Kucharski , SA and Kowalski , K . 2001 . Chem. Phys. Lett. , 344 : 176
   Web of Science ®Google Scholar
• Pimienta , ISO , Kowalski , K and Piecuch , P . 2003 . J. Chem. Phys. , 119 : 2951
   Web of Science ®Google Scholar
• Piecuch , P , Kowalski , K , Pimienta , ISO , Fan , P-D , Lodriguito , M , McGuire , MJ , Kucharski , SA , Kus , T and Musial , M . 2004 . Theor. Chem. Acc , 112 : 349
   Web of Science ®Google Scholar
• Fan , PD , Kowalski , K and Piecuch , P . 2005 . Molec. Phys. , 103 : 2191
   Web of Science ®Google Scholar
• Kucharski , SA and Bartlett , RJ . 1998 . J. Chem. Phys. , 108 : 9221
   Web of Science ®Google Scholar
• Raghavachari , K , Trucks , GW , Pople , JA and Head-Gordon , M . 1989 . Chem. Phys. Lett. , 157 : 479
   Web of Science ®Google Scholar
• Lee , YS , Kucharski , SA and Bartlett , RJ . 1984 . J. Chem. Phys. , 81 : 5906
   Web of Science ®Google Scholar
• Kucharski , SA and Bartlett , RJ . 1989 . Chem. Phys. Lett. , 158 : 550
   Web of Science ®Google Scholar
• Musial , M and Bartlett , RJ . 2005 . J. Chem. Phys. , 122 : 224102
   PubMed Web of Science ®Google Scholar
• Paldus , J and Li , X . 1999 . Adv. Chem. Phys , 110 : 1
   Web of Science ®Google Scholar
• Li , X and Paldus , J . 1997 . J. Chem. Phys. , 107 : 6257
   Web of Science ®Google Scholar
• Li , X and Paldus , J . 1998 . J. Chem. Phys. , 108 : 637
   Web of Science ®Google Scholar
• Li , X and Paldus , J . 1998 . Chem. Phys. Lett. , 286 : 145
   Web of Science ®Google Scholar
• Li , X and Paldus , J . 2000 . J. Chem. Phys. , 113 : 9966
   Web of Science ®Google Scholar
• Planelles , J , Purvis , G and Paldus , J . 2000 . Int. J.Quantum Chem. , 77 : 693
   Google Scholar
• Sanchez-Marin , J , Nebot-Gil , I , Malrieu , J-P , Heully , J-L and Maynau , D . 1997 . Theor. Chim. Acta , 95 : 215 J.-L. Heully and J.-P. Malrieu, Chem. Phys. Lett. 199, 545 (1992); J.-P. Daudey, J.-L. Heully, and J.-P. Malrieu, J. Chem. Phys. 99, 1240 (1993).
   Google Scholar
• Meissner , L , Gryniakow , J and Hubac , I . 2004 . Chem. Phys. Lett. , 397 : 34
   Web of Science ®Google Scholar
• Meissner , L and Grabowski , I . 1999 . Chem. Phys. Lett , 300 : 53
   Web of Science ®Google Scholar
• PurvisIII , GD and Bartlett , RJ . 1982 . J. Chem. Phys. , 76 : 1910
   Google Scholar
• Krylov , AI , Sherrill , CD , Byrd , EFC and Head-Gordon , M . 1998 . J. Chem. Phys. , 109 : 10669
   Web of Science ®Google Scholar
• Gwaltney , SR , Sherill , CD , Head-Gordon , M and Krylov , AI . 2000 . J. Chem. Phys. , 113 : 3548
   Web of Science ®Google Scholar
• Gwaltney , SR and Head-Gordon , M . 2000 . Chem. Phys. Lett , 323 : 21
   Web of Science ®Google Scholar
• Gwaltney , SR , Byrd , EFC , Van Voorhis , T and Head-Gordon , M . 2002 . Chem. Phys. Lett. , 353 : 359
   Web of Science ®Google Scholar
• Yanai , T and Chan , GK-L . 2006 . J. Chem. Phys. , 124 : 194106
   PubMed Web of Science ®Google Scholar
• Chan , -GKL , Kallay , M and Gauss , J . 2004 . J. Chem. Phys. , 121 : 6110
   PubMed Web of Science ®Google Scholar
• Jeziorski , B and Monkhorst , HJ . 1981 . Phys. Rev. A , 24 : 1668
   Web of Science ®Google Scholar
• Ivanov , VV and Lyakh , DI . 2002 . Kharkov Univ. Bull. Chem. Ser. , 549 : 15
   Google Scholar
• Lyakh , DI , Ivanov , VV and Adamowicz , L . 2003 . Kharkov Univ. Bull. Chem. Ser. , 596 : 9
   Google Scholar
• Kallay , M and Surjan , P . 2001 . J. Chem. Phys. , 115 : 2945
   Web of Science ®Google Scholar
• Kucharski , SA and Bartlett , RJ . 1991 . Theor. Chim. Acta , 80 : 387
   Google Scholar
• Schmidt , MW , Baldridge , KKJ , Boatz , JA , Elbert , ST , Gordon , MS , Jensen , JH , Koseki , S , Mastunada , N , Nguyen , KA , Su , S , Windus , TL , Dupuis , M and Montgomery , JA . 1993 . J. Comput. Chem , 14 : 1347
   Web of Science ®Google Scholar
• Pulay , P . 1980 . Chem. Phys. Lett , 73 : 393
   Web of Science ®Google Scholar
• Stephan , F and Wenzel , W . 1997 . J. Chem. Phys. , 108 : 1015
   Google Scholar
• Watts , JD . 2000 . Parallel Computing , 26 : 857
   Google Scholar
• Piecuch , P and Landman , JI . 2000 . Parallel Compu , 26 : 913
   Web of Science ®Google Scholar
• Hirata , S . 2003 . J. Phys. Chem. A. , 107 : 9887 J. Chem. Phys. 121, 51 (2004); P.-D. Fan and S. Hirata, J. Chem. Phys. 124, 104108 (2006)
   Web of Science ®Google Scholar
• Kobayashi , R and Rendell , AP . 1996 . Chem. Phys. Lett. , 265 : 1
   Google Scholar
• Piecuch , P , Hirata , S , Kowalski , K , Fan , -PD and Windus , TL . 2005 . Int. J.Quantum.Chem , 106 : 79
   Web of Science ®Google Scholar
• Auer , AA , Baumgartner , G , Bernholdt , D , Bibireata , A , Choppella , V , Cociorva , D , Gao , X , Harrison , R , Krishnamoorthy , S , Krishnan , S , Lam , C-C , Lu , Q , Nooijen , M , Pitzer , R , Ramanujam , J , Sadayappan , P and Sibiryakov , A . 2006 . Molec. Phys , 104 : 211
   Web of Science ®Google Scholar
• Dunning Jr , TH and Hay , PJ . 1977 . Methods of Electronic Structure Theory , Edited by: ShaeferIII , HF . Vol. 1 , 1 – 27 . New York : Plenum .
   Google Scholar
• Dunning Jr , TH . 1970 . J. Chem. Phys. , 53 : 2823
   Web of Science ®Google Scholar
• Hehre , WJ , Ditchfield , R and Pople , JA . 1972 . J. Chem. Phys. , 56 : 2257
   Web of Science ®Google Scholar
• Dunning Jr , TH . 1971 . J. Chem. Phys. , 55 : 716
   Google Scholar
• Dunning , TH Jr . 1989 . J. Chem. Phys. , 90 : 1007
   Web of Science ®Google Scholar
• Li , X and Paldus , J . 1995 . J. Chem. Phys. , 103 : 1024
   Web of Science ®Google Scholar
• Ivanov , VV , Lyakh , DI and Adamowicz , L . 2005 . Molec. Phys. , 103 : 2131
   Web of Science ®Google Scholar
• Piecuch , P , Kowalski , K , Pimienta , ISO and McGuire , MJ . 2002 . Int. Rev. Phys. Chem. , 21 : 527
   Web of Science ®Google Scholar
• Noga , J and Bartlett , RJ . 1987 . J. Chem. Phys. , 86 : 7041 ibid. 89, 3401 (1988)
   Web of Science ®Google Scholar
• Kowalski , K and Piecuch , P . 2000 . J. Chem. Phys , 113 : 5644 18
   Web of Science ®Google Scholar
• Li , X and Paldus , J . 2001 . J. Chem. Phys. , 115 : 5759
   Web of Science ®Google Scholar
• Evangelisti , S and Bendazzoli , GL . 1995 . Nuovo Cimento D , 17 : 289
   Google Scholar
• Larsen , H , Olsen , J and Jorgensen , P . 2000 . J. Chem. Phys. , 113 : 6677
   Web of Science ®Google Scholar
• Hirata , S , Fan , P-D , Auer , A , Nooijen , M and Piecuch , P . 2004 . J. Chem.Phys. , 121 : 12197
   PubMed Web of Science ®Google Scholar
• Gwaltney , SR and Head-Gordon , M . 2001 . J. Chem. Phys. , 115 : 2014
   Web of Science ®Google Scholar
• Hirata , S , Nooijen , M , Grabowski , I and Bartlett , RJ . 2001 . J. Chem. Phys. , 114 : 3919 ibid. 115, 3967 (2001)
   Web of Science ®Google Scholar
• White , SR and Martin , RL . 1999 . J. Chem. Phys. , 110 : 4127
   Web of Science ®Google Scholar
• Chan , -GKL and Head-Gordon , M . 2002 . J. Chem. Phys. , 116 : 4462 ibid. 118, 8551 (2003)
   Web of Science ®Google Scholar