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Volumn 131, Issue 23, 2009, Pages

Extensive regularization of the coupled cluster methods based on the generating functional formalism: Application to gas-phase benchmarks and to the SN2 reaction of CHCl3 and OH- in water

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; BENCHMARK SYSTEM; COUPLED CLUSTERS; COUPLED-CLUSTER METHODS; ENERGY EXPANSION; GASPHASE; NON-ITERATIVE; QUANTUM MECHANICAL;

EID: 73449131225     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3270957     Document Type: Article
Times cited : (14)

References (132)
  • 1
    • 49749176027 scopus 로고
    • 0550-3213 10.1016/0029-5582(58)90280-3
    • F. Coester, Nucl. Phys. 0550-3213 7, 421 (1958) 10.1016/0029-5582(58) 90280-3;
    • (1958) Nucl. Phys. , vol.7 , pp. 421
    • Coester, F.1
  • 2
    • 50549159570 scopus 로고
    • 0550-3213 10.1016/0029-5582(60)90140-1
    • F. Coester and H. Kümmel, Nucl. Phys. 0550-3213 17, 477 (1960). 10.1016/0029-5582(60)90140-1
    • (1960) Nucl. Phys. , vol.17 , pp. 477
    • Coester, F.1    Kümmel, H.2
  • 3
    • 0001802479 scopus 로고
    • 0065-2385 10.1002/9780470143599.ch2
    • J. Čížek, Adv. Chem. Phys. 0065-2385 14, 35 (1969) 10.1002/9780470143599.ch2;
    • (1969) Adv. Chem. Phys. , vol.14 , pp. 35
    • Čížek, J.1
  • 5
    • 0002334650 scopus 로고
    • 1050-2947 10.1103/PhysRevA.5.50
    • J. Paldus, J. Čížek, and I. Shavitt, Phys. Rev. A 1050-2947 5, 50 (1972). 10.1103/PhysRevA.5.50
    • (1972) Phys. Rev. A , vol.5 , pp. 50
    • Paldus, J.1
  • 6
    • 22844457256 scopus 로고    scopus 로고
    • 0065-2385. 10.1002/9780470141694.ch1
    • J. Paldus and X. Z. Li, Adv. Chem. Phys. 0065-2385 110, 1 (1999). 10.1002/9780470141694.ch1
    • (1999) Adv. Chem. Phys. , vol.110 , pp. 1
    • Paldus, J.1    Li, X.Z.2
  • 9
    • 33847389465 scopus 로고    scopus 로고
    • Coupled-cluster theory in quantum chemistry
    • DOI 10.1103/RevModPhys.79.291
    • R. J. Bartlett and M. Musia, Rev. Mod. Phys. 0034-6861 79, 291 (2007). 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
    • (2007) Reviews of Modern Physics , vol.79 , Issue.1 , pp. 291-352
    • Bartlett, R.J.1    Musial, M.2
  • 10
    • 73449095695 scopus 로고    scopus 로고
    • ACESII(MAB), J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett with contributions from A. A. Auer, D. E. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Juślius, W. J. Lauderdale, T. Metzroth, C. Michauk, D. P. O'Neill, D. R. Price, K. Ruud, F. Schiffmann, M. E. Varner, J. Vázquez, and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen). For current version
    • ACESII(MAB), J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett with contributions from A. A. Auer, D. E. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Juślius, W. J. Lauderdale, T. Metzroth, C. Michauk, D. P. O'Neill, D. R. Price, K. Ruud, F. Schiffmann, M. E. Varner, J. Vázquez, and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen). For current version, see http://www.aces2.de.
  • 12
    • 63649111215 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.3091293
    • T. Kuś, V. F. Lotrich, and R. J. Bartlett, J. Chem. Phys. 0021-9606 130, 124122 (2009). 10.1063/1.3091293
    • (2009) J. Chem. Phys. , vol.130 , pp. 124122
    • Kuś, T.1
  • 14
    • 34848865038 scopus 로고    scopus 로고
    • High accuracy benchmark calculations on the benzene dimer potential energy surface
    • DOI 10.1016/j.cplett.2007.09.003, PII S0009261407012249
    • T. Janowski and P. Pulay, Chem. Phys. Lett. 0009-2614 447, 27 (2007) 10.1016/j.cplett.2007.09.003; (Pubitemid 47498334)
    • (2007) Chemical Physics Letters , vol.447 , Issue.1-3 , pp. 27-32
    • Janowski, T.1    Pulay, P.2
  • 16
    • 73449110862 scopus 로고    scopus 로고
    • MOLPRO, a package of ab initio programs written by H. -J. Werner and P. J. Knowles, Version 2002.6, R. Lindh, F. R. Manby, M. Schütz
    • MOLPRO, a package of ab initio programs written by H. -J. Werner and P. J. Knowles, Version 2002.6, R. Lindh, F. R. Manby, M. Schütz
  • 22
  • 27
    • 33845402746 scopus 로고    scopus 로고
    • Hybrid coupled cluster and molecular dynamics approach: Application to the excitation spectrum of cytosine in the native DNA environment
    • DOI 10.1063/1.2403847
    • M. Valiev and K. Kowalski, J. Chem. Phys. 0021-9606 125, 211101 (2006). 10.1063/1.2403847 (Pubitemid 44907395)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.21 , pp. 211101
    • Valiev, M.1    Kowalski, K.2
  • 31
    • 0031578977 scopus 로고    scopus 로고
    • 0009-2614 10.1016/S0009-2614(97)01144-5
    • J. F. Stanton, Chem. Phys. Lett. 0009-2614 281, 130 (1997) 10.1016/S0009-2614(97)01144-5;
    • (1997) Chem. Phys. Lett. , vol.281 , pp. 130
    • Stanton, J.F.1
  • 32
    • 33748522125 scopus 로고
    • 0021-9606 10.1063/1.469817
    • J. F. Stanton and J. Gauss, J. Chem. Phys. 0021-9606 103, 1064 (1995) 10.1063/1.469817;
    • (1995) J. Chem. Phys. , vol.103 , pp. 1064
    • Stanton, J.F.1    Gauss, J.2
  • 33
  • 37
    • 0002747061 scopus 로고    scopus 로고
    • 0009-2614. 10.1016/S0009-2614(00)00423-1
    • S. R. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 323, 21 (2000). 10.1016/S0009-2614(00)00423-1
    • (2000) Chem. Phys. Lett. , vol.323 , pp. 21
    • Gwaltney, S.R.1    Head-Gordon, M.2
  • 38
    • 0034271679 scopus 로고    scopus 로고
    • Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model
    • DOI 10.1063/1.1286597
    • S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 0021-9606 113, 3548 (2000) 10.1063/1.1286597; (Pubitemid 30936934)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.9 , pp. 3548-3560
    • Gwaltney, S.R.1    Sherrill, C.D.2    Head-Gordon, M.3    Krylov, A.I.4
  • 41
    • 0035280359 scopus 로고    scopus 로고
    • Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
    • DOI 10.1063/1.1346578
    • S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 114, 3919 (2001) 10.1063/1.1346578; (Pubitemid 32255014)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.9 , pp. 3919-3928
    • Hirata, S.1    Nooijen, M.2    Grabowski, I.3    Bartlett, R.J.4
  • 43
    • 23944466425 scopus 로고    scopus 로고
    • Coupled-cluster methods including noniterative corrections for quadruple excitations
    • DOI 10.1063/1.1950567, 054101
    • Y. J. Bomble, J. F. Stanton, M. Kallay, and J. Gauss, J. Chem. Phys. 0021-9606 123, 054101 (2005) 10.1063/1.1950567; (Pubitemid 41203873)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.5 , pp. 1-8
    • Bomble, Y.J.1    Stanton, J.F.2    Kallay, M.3    Gauss, J.4
  • 44
    • 28844506801 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2121589
    • M. Kállay and J. Gauss, J. Chem. Phys. 0021-9606 123, 214105 (2005). 10.1063/1.2121589
    • (2005) J. Chem. Phys. , vol.123 , pp. 214105
    • Kállay, M.1    Gauss, J.2
  • 46
    • 38849142023 scopus 로고    scopus 로고
    • Improving upon CCSD(T): CCSD (T). II. Stationary formulation and derivatives
    • DOI 10.1063/1.2830237
    • A. G. Taube and R. J. Bartlett, J. Chem. Phys. 0021-9606 128, 044111 (2008). 10.1063/1.2830237 (Pubitemid 351191591)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.4 , pp. 044111
    • Taube, A.G.1    Bartlett, R.J.2
  • 47
    • 0034224739 scopus 로고    scopus 로고
    • Method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
    • DOI 10.1063/1.481769
    • K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 113, 18 (2000). 10.1063/1.481769 (Pubitemid 30896175)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.1 , pp. 18-35
    • Kowalski, K.1    Piecuch, P.2
  • 48
  • 49
    • 0000659760 scopus 로고    scopus 로고
    • 2
    • DOI 10.1016/S0009-2614(01)00730-8, PII S0009261401007308
    • K. Kowalski and P. Piecuch, Chem. Phys. Lett. 0009-2614 344, 165 (2001) 10.1016/S0009-2614(01)00730-8; (Pubitemid 33640187)
    • (2001) Chemical Physics Letters , vol.344 , Issue.1-2 , pp. 165-175
    • Kowalski, K.1    Piecuch, P.2
  • 50
    • 0001653540 scopus 로고    scopus 로고
    • 2 ? The renormalized CCSDT(Q) study
    • DOI 10.1016/S0009-2614(01)00759-X, PII S000926140100759X
    • P. Piecuch, S. A. Kucharski, and K. Kowalski, Chem. Phys. Lett. 0009-2614 344, 176 (2001) 10.1016/S0009-2614(01)00759-X; (Pubitemid 33640188)
    • (2001) Chemical Physics Letters , vol.344 , Issue.1-2 , pp. 176-184
    • Piecuch, P.1    Kucharski, S.A.2    Kowalski, K.3
  • 54
    • 22944465066 scopus 로고    scopus 로고
    • Extensive generalization of renormalized coupled-cluster methods
    • DOI 10.1063/1.1848093, 074107
    • K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 122, 074107 (2005) 10.1063/1.1848093; (Pubitemid 41042201)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.7 , pp. 1-12
    • Kowalski, K.1    Piecuch, P.2
  • 55
    • 22844439181 scopus 로고    scopus 로고
    • Implementation of the locally renormalized CCSD(T) approaches for arbitrary reference function
    • DOI 10.1063/1.1944723, 014102
    • K. Kowalski, J. Chem. Phys. 0021-9606 123, 014102 (2005). 10.1063/1.1944723 (Pubitemid 41037042)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.1 , pp. 1-9
    • Kowalski, K.1
  • 56
    • 29144514711 scopus 로고    scopus 로고
    • 0021-9606. 10.1063/1.2137318
    • P. Piecuch and M. Woch, J. Chem. Phys. 0021-9606 123, 224105 (2005). 10.1063/1.2137318
    • (2005) J. Chem. Phys. , vol.123 , pp. 224105
    • Piecuch, P.1    Woch, M.2
  • 57
    • 31044441164 scopus 로고    scopus 로고
    • Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals
    • DOI 10.1016/j.cplett.2005.10.116, PII S0009261405016672
    • P. Piecuch, M. Woch, J. R. Gour, and A. Kinal, Chem. Phys. Lett. 0009-2614 418, 467 (2006). 10.1016/j.cplett.2005.10.116 (Pubitemid 43121301)
    • (2006) Chemical Physics Letters , vol.418 , Issue.4-6 , pp. 467-474
    • Piecuch, P.1    Wloch, M.2    Gour, J.R.3    Kinal, A.4
  • 59
    • 36348992572 scopus 로고    scopus 로고
    • Extension of the renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed hamiltonian to open-shell systems: A benchmark study
    • DOI 10.1021/jp072535l
    • M. Woch, J. R. Gour, and P. Piecuch, J. Phys. Chem. A 1089-5639 111, 11359 (2007). 10.1021/jp072535l (Pubitemid 350153481)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.44 , pp. 11359-11382
    • Wloch, M.1    Gour, J.R.2    Piecuch, P.3
  • 63
    • 61449125104 scopus 로고    scopus 로고
    • 0021-9606. 10.1063/1.3076138
    • K. Kowalski and P. D. Fan, J. Chem. Phys. 0021-9606 130, 084112 (2009). 10.1063/1.3076138
    • (2009) J. Chem. Phys. , vol.130 , pp. 084112
    • Kowalski, K.1    Fan, P.D.2
  • 67
    • 65249105472 scopus 로고    scopus 로고
    • 0021-9606. 10.1063/1.3115467
    • A. G. Taube and R. J. Bartlett, J. Chem. Phys. 0021-9606 130, 144112 (2009). 10.1063/1.3115467
    • (2009) J. Chem. Phys. , vol.130 , pp. 144112
    • Taube, A.G.1    Bartlett, R.J.2
  • 68
    • 0003640980 scopus 로고    scopus 로고
    • SIAM Monographs on Mathematical Modeling and Computation, edited by P. C. Hansen (Society for Industrial and Applied Mathematics, Philadelphia, PA)
    • Rank-Deficient and Discrete Ill-Posed Problems: Numerical Aspects of Linear Inversion, SIAM Monographs on Mathematical Modeling and Computation, edited by, P. C. Hansen, (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1998).
    • (1998) Rank-deficient and Discrete Ill-posed Problems: Numerical Aspects of Linear Inversion
  • 69
    • 35949018809 scopus 로고
    • 1050-2947. 10.1103/PhysRevA.24.1668
    • B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 1050-2947 24, 1668 (1981). 10.1103/PhysRevA.24.1668
    • (1981) Phys. Rev. A , vol.24 , pp. 1668
    • Jeziorski, B.1    Monkhorst, H.J.2
  • 73
    • 0001743489 scopus 로고
    • 0040-5744 10.1007/BF01117417;
    • A. Balková, S. A. Kucharski, L. Meissner, and R. J. Bartlett, Theor. Chim. Acta 0040-5744 80, 335 (1991) 10.1007/BF01117417;
    • (1991) Theor. Chim. Acta , vol.80 , pp. 335
    • Balková, A.1
  • 77
    • 0000836282 scopus 로고
    • 1050-2947 10.1103/PhysRevA.49.3479
    • P. Piecuch and J. Paldus, Phys. Rev. A 1050-2947 49, 3479 (1994) 10.1103/PhysRevA.49.3479;
    • (1994) Phys. Rev. A , vol.49 , pp. 3479
    • Piecuch, P.1    Paldus, J.2
  • 78
    • 0000377273 scopus 로고
    • 0021-9606 10.1063/1.467304
    • P. Piecuch and J. Paldus, J. Chem. Phys. 0021-9606 101, 5875 (1994). 10.1063/1.467304
    • (1994) J. Chem. Phys. , vol.101 , pp. 5875
    • Piecuch, P.1    Paldus, J.2
  • 79
    • 0141921915 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1599283
    • X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 119, 5320 (2003) 10.1063/1.1599283;
    • (2003) J. Chem. Phys. , vol.119 , pp. 5320
    • Li, X.Z.1    Paldus, J.2
  • 80
    • 1942534985 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1650327
    • X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 120, 5890 (2004). 10.1063/1.1650327
    • (2004) J. Chem. Phys. , vol.120 , pp. 5890
    • Li, X.Z.1    Paldus, J.2
  • 81
    • 0343780436 scopus 로고    scopus 로고
    • 1050-2947 10.1103/PhysRevA.61.052506
    • K. Kowalski and P. Piecuch, Phys. Rev. A 1050-2947 61, 052506 (2000) 10.1103/PhysRevA.61.052506;
    • (2000) Phys. Rev. A , vol.61 , pp. 052506
    • Kowalski, K.1    Piecuch, P.2
  • 83
    • 10944249656 scopus 로고    scopus 로고
    • New classes of non-iterative energy corrections to multi-reference coupled-cluster energies
    • DOI 10.1080/00268970412331292867
    • K. Kowalski and P. Piecuch, Mol. Phys. 0026-8976 102, 2425 (2004). 10.1080/00268970412331292867 (Pubitemid 40015604)
    • (2004) Molecular Physics , vol.102 , Issue.23-24 , pp. 2425-2449
    • Kowalski, K.1    Piecuch, P.2
  • 85
    • 40849126881 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2832865
    • O. Demel and J. Pittner, J. Chem. Phys. 0021-9606 128, 104108 (2008). 10.1063/1.2832865
    • (2008) J. Chem. Phys. , vol.128 , pp. 104108
    • Demel, O.1    Pittner, J.2
  • 88
    • 26444462588 scopus 로고    scopus 로고
    • An exponential multireference wave-function Ansatz
    • DOI 10.1063/1.1953407, 084102
    • M. Hanrath, J. Chem. Phys. 0021-9606 123, 084102 (2005) 10.1063/1.1953407; (Pubitemid 41417640)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.8 , pp. 1-12
    • Hanrath, M.1
  • 89
    • 33644745084 scopus 로고    scopus 로고
    • Initial applications of an exponential multi-reference wavefunction ansatz
    • DOI 10.1016/j.cplett.2006.01.014, PII S000926140600056X
    • M. Hanrath, Chem. Phys. Lett. 0009-2614 420, 426 (2006). 10.1016/j.cplett.2006.01.014 (Pubitemid 43336396)
    • (2006) Chemical Physics Letters , vol.420 , Issue.4-6 , pp. 426-431
    • Hanrath, M.1
  • 92
    • 0346900424 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.474289
    • X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 107, 6257 (1997) 10.1063/1.474289;
    • (1997) J. Chem. Phys. , vol.107 , pp. 6257
    • Li, X.Z.1    Paldus, J.2
  • 93
    • 0012021002 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.475425
    • X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 108, 637 (1998) 10.1063/1.475425;
    • (1998) J. Chem. Phys. , vol.108 , pp. 637
    • Li, X.Z.1    Paldus, J.2
  • 94
    • 0001010907 scopus 로고    scopus 로고
    • 0009-2614 10.1016/S0009-2614(97)01132-9
    • X. Z. Li and J. Paldus, Chem. Phys. Lett. 0009-2614 286, 145 (1998) 10.1016/S0009-2614(97)01132-9;
    • (1998) Chem. Phys. Lett. , vol.286 , pp. 145
    • Li, X.Z.1    Paldus, J.2
  • 95
    • 0000909561 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.477926
    • X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 110, 2844 (1999) 10.1063/1.477926;
    • (1999) J. Chem. Phys. , vol.110 , pp. 2844
    • Li, X.Z.1    Paldus, J.2
  • 96
    • 0034506256 scopus 로고    scopus 로고
    • 2
    • DOI 10.1063/1.1323260
    • X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 113, 9966 (2000) 10.1063/1.1323260; (Pubitemid 32076891)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.22 , pp. 9966-9977
    • Li, X.1    Paldus, J.2
  • 97
    • 0034692148 scopus 로고    scopus 로고
    • Reduced multireference coupled cluster method IV: Open-shell systems
    • DOI 10.1080/00268970050080546, In Honour of Charlotte Froese Fischer On teh Occasion of her Seventieth Birthday
    • X. Z. Li and J. Paldus, Mol. Phys. 0026-8976 98, 1185 (2000). 10.1080/00268970050080546 (Pubitemid 35381945)
    • (2000) Molecular Physics , vol.98 , Issue.16 , pp. 1185-1199
    • Li, X.1    Paldus, J.2
  • 99
    • 0009477729 scopus 로고
    • 0021-9606. 10.1063/1.444319
    • J. M. Cullen and M. C. Zerner, J. Chem. Phys. 0021-9606 77, 4088 (1982). 10.1063/1.444319
    • (1982) J. Chem. Phys. , vol.77 , pp. 4088
    • Cullen, J.M.1    Zerner, M.C.2
  • 102
    • 0345566357 scopus 로고    scopus 로고
    • 1089-5639 10.1021/jp034596z
    • S. Hirata, J. Phys. Chem. A 1089-5639 107, 9887 (2003) 10.1021/jp034596z;
    • (2003) J. Phys. Chem. A , vol.107 , pp. 9887
    • Hirata, S.1
  • 103
    • 33747588828 scopus 로고    scopus 로고
    • Symbolic algebra in quantum chemistry
    • DOI 10.1007/s00214-005-0029-5
    • S. Hirata, Theor. Chem. Acc. 1432-881X 116, 2 (2006). 10.1007/s00214-005-0029-5 (Pubitemid 44318411)
    • (2006) Theoretical Chemistry Accounts , vol.116 , Issue.1-3 , pp. 2-17
    • Hirata, S.1
  • 104
    • 28944448300 scopus 로고
    • 0021-9606. 10.1063/1.1674408
    • T. H. Dunning, J. Chem. Phys. 0021-9606 53, 2823 (1970). 10.1063/1.1674408
    • (1970) J. Chem. Phys. , vol.53 , pp. 2823
    • Dunning, T.H.1
  • 105
    • 33746614482 scopus 로고
    • 0021-9606. 10.1063/1.456153
    • T. H. Dunning, J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, T.H.1
  • 107
    • 26444474547 scopus 로고
    • 0021-9606. 10.1063/1.466439
    • D. E. Woon and T. H. Dunning, J. Chem. Phys. 0021-9606 100, 2975 (1994). 10.1063/1.466439
    • (1994) J. Chem. Phys. , vol.100 , pp. 2975
    • Woon, D.E.1    Dunning, T.H.2
  • 108
    • 0001377168 scopus 로고
    • 0021-9606 10.1063/1.458458
    • J. Almlof and P. R. Taylor, J. Chem. Phys. 0021-9606 92, 551 (1990) 10.1063/1.458458;
    • (1990) J. Chem. Phys. , vol.92 , pp. 551
    • Almlof, J.1    Taylor, P.R.2
  • 110
    • 36549092221 scopus 로고
    • 0021-9606. 10.1063/1.452353
    • J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 86, 7041 (1987). 10.1063/1.452353
    • (1987) J. Chem. Phys. , vol.86 , pp. 7041
    • Noga, J.1    Bartlett, R.J.2
  • 111
    • 0004436739 scopus 로고
    • 0009-2614. 10.1016/0009-2614(88)80110-6
    • G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 0009-2614 152, 382 (1988). 10.1016/0009-2614(88)80110-6
    • (1988) Chem. Phys. Lett. , vol.152 , pp. 382
    • Scuseria, G.E.1    Schaefer, H.F.2
  • 116
    • 0001652762 scopus 로고    scopus 로고
    • Development and assessment of new exchange-correlation functionals
    • DOI 10.1063/1.477267, PII S0021960698309381
    • F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 0021-9606 109, 6264 (1998) 10.1063/1.477267; (Pubitemid 128674334)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.15 , pp. 6264-6271
    • Hamprecht, F.A.1    Cohen, A.J.2    Tozer, D.J.3    Handy, N.C.4
  • 117
    • 0001475454 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.478522
    • C. Adamo and V. Barone, J. Chem. Phys. 0021-9606 110, 6158 (1999) 10.1063/1.478522;
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158
    • Adamo, C.1    Barone, V.2
  • 119
    • 31544458461 scopus 로고    scopus 로고
    • The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
    • DOI 10.1063/1.2162161, 044103
    • F. Furche and J. P. Perdew, J. Chem. Phys. 0021-9606 124, 044103 (2006). 10.1063/1.2162161 (Pubitemid 43166301)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.4 , pp. 1-27
    • Furche, F.1    Perdew, J.P.2
  • 121
    • 11744301188 scopus 로고
    • 0009-2614 10.1016/0009-2614(88)87412-8
    • P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 145, 514 (1988). 10.1016/0009-2614(88)87412-8
    • (1988) Chem. Phys. Lett. , vol.145 , pp. 514
    • Knowles, P.J.1    Werner, -J.H.2
  • 125
    • 0034514386 scopus 로고    scopus 로고
    • Systematic study of oxo, peroxo, and superoxo isomers of 3d-metal dioxides and their anions
    • DOI 10.1021/jp002252s
    • G. L. Gutsev, B. K. Rao, and P. Jena, J. Phys. Chem. A 1089-5639 104, 11961 (2000). 10.1021/jp002252s (Pubitemid 32087839)
    • (2000) Journal of Physical Chemistry A , vol.104 , Issue.51 , pp. 11961-11971
    • Gutsev, G.L.1    Rao, B.K.2    Jena, P.3
  • 126
    • 0038637893 scopus 로고    scopus 로고
    • 0021-9606. 10.1063/1.1559917
    • K. Deng, J. Yang, and Q. Zhu, J. Chem. Phys. 0021-9606 118, 6868 (2003). 10.1063/1.1559917
    • (2003) J. Chem. Phys. , vol.118 , pp. 6868
    • Deng, K.1    Yang, J.2    Zhu, Q.3
  • 127
    • 2342488216 scopus 로고    scopus 로고
    • 1089-5639. 10.1021/jp030960i
    • C. W. Bauschlicher, J. Phys. Chem. A 1089-5639 108, 2871 (2004). 10.1021/jp030960i
    • (2004) J. Phys. Chem. A , vol.108 , pp. 2871
    • Bauschlicher, C.W.1
  • 130
    • 0000189651 scopus 로고
    • 0021-9606. 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 132
    • 0000730887 scopus 로고    scopus 로고
    • 1089-5647. 10.1021/jp9717655
    • T. Fox and P. A. Kollman, J. Phys. Chem. B 1089-5647 102, 8070 (1998). 10.1021/jp9717655
    • (1998) J. Phys. Chem. B , vol.102 , pp. 8070
    • Fox, T.1    Kollman, P.A.2


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