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Volumn 111, Issue 16, 1999, Pages 7197-7208

Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84962409063     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480048     Document Type: Article
Times cited : (15)

References (71)
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    • For MCSCF calculation: (a) K. V. Mikkelsen, A. Cesar, H. Ågren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995); (b) R. R. Pappalardo, M. Reguero, M. A. Robb, and M. Frisch, Chem. Phys. Lett. 212, 12 (1993); (c) L. Serrano-Andrés, M. P. Fülscher, and G. Karlström, Int. J. Quantum Chem. 65, 167 (1997).
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    • For MCSCF calculation: (a) K. V. Mikkelsen, A. Cesar, H. Ågren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995); (b) R. R. Pappalardo, M. Reguero, M. A. Robb, and M. Frisch, Chem. Phys. Lett. 212, 12 (1993); (c) L. Serrano-Andrés, M. P. Fülscher, and G. Karlström, Int. J. Quantum Chem. 65, 167 (1997).
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    • For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
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    • For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
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    • Chen, J.L.1    Noodleman, A.2    Case, D.A.3    Bushford, D.4
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    • For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
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    • Truong, T.N.1    Stefanovich, E.V.2
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    • For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
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    • Andzelm, J.1    Kolmel, C.2    Klamt, A.3
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    • For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
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    • Zhu, T.1    Li, J.2    Cramer, C.J.3    Truhlar, D.G.4
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    • 84962408725 scopus 로고    scopus 로고
    • For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
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    • Mennucci, B.1    Cammi, R.2    Tomasi, J.3
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    • For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
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    • Aguilar, M.A.1    Olivares Del Valle, F.J.2    Tomasi, J.3
  • 22
    • 84961974515 scopus 로고    scopus 로고
    • For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
    • (1998) J. Phys. Chem. B , vol.102 , pp. 3023
    • Amovilli, C.1    Mennucci, B.2    Floris, F.M.3
  • 23
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    • submitted
    • For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
    • J. Chem. Phys.
    • Cossi, M.1    Barone, V.2    Robb, M.A.3
  • 24
    • 0002756223 scopus 로고
    • For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
    • (1994) Chem. Phys. Lett. , vol.231 , pp. 34
    • Fortunelli, A.1    Tomasi, J.2
  • 25
    • 84962359221 scopus 로고    scopus 로고
    • For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
    • (1996) Chem. Phys. Lett. , vol.255 , pp. 327
    • Cossi, M.1    Barone, V.2    Cammi, R.3    Tomasi, J.4
  • 26
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    • in press
    • For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
    • J. Phys. Chem. A
    • Cammi, R.1    Mennucci, B.2    Tomasi, J.3
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    • reference (a) in Ref. 6
    • (d) reference (a) in Ref. 6.
  • 43
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    • Reference (a) in Ref. 12
    • Reference (a) in Ref. 12.
  • 47
  • 48
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    • Reference (g) in Ref. 12
    • Reference (g) in Ref. 12.
  • 67
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    • Reference (d) in Ref. 30
    • Reference (d) in Ref. 30.
  • 68
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    • Reference (g) in Ref. 30
    • Reference (g) in Ref. 30.


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