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Volumn 15, Issue , 2006, Pages 13-43

COUPLED-CLUSTERANDCONFIGURATION-INTERACTION APPROACHES TO QUASIDEGENERACY

Author keywords

CCSD Method; Cluster Amplitude; Intruder State; Nondynamic Correlation; State Universal

Indexed keywords


EID: 33646502516     PISSN: 15677354     EISSN: 22150129     Source Type: Book Series    
DOI: 10.1007/1-4020-4528-X_2     Document Type: Chapter
Times cited : (12)

References (103)
  • 5
    • 85129172007 scopus 로고    scopus 로고
    • R. J. Bartlett and I. Shavitt, Int. J. Quantum Chem., Symp. 11, 165 (1977); 12, 543 (1978) (E).
    • R. J. Bartlett and I. Shavitt, Int. J. Quantum Chem., Symp. 11, 165 (1977); 12, 543 (1978) (E).
  • 10
    • 85129218061 scopus 로고    scopus 로고
    • L. Meissner, Chem. Phys. Lett. 146, 204 (1988); 263, 351 (1996) and references therein.
    • L. Meissner, Chem. Phys. Lett. 146, 204 (1988); 263, 351 (1996) and references therein.
  • 19
    • 0003418036 scopus 로고
    • Coupled Cluster Theory: An Overview of Recent Developments
    • D. R. Yarkony (Ed.), Vol. , World Scientific, Singapore, ), pp
    • R. J. Bartlett, Coupled Cluster Theory: An Overview of Recent Developments. In: D. R. Yarkony (Ed.) Modern Electronic Structure Theory, Vol. 2. (World Scientific, Singapore, 1995), pp. 1047–1131.
    • (1995) Modern Electronic Structure Theory , vol.2 , pp. 1047-1131
    • Bartlett, R.J.1
  • 20
    • 0000111526 scopus 로고    scopus 로고
    • Coupled Cluster Theory
    • P. von R. Schleyer (Ed.), Vol. , Wiley, New York, ), pp
    • J. Gauss, Coupled Cluster Theory. In: P. von R. Schleyer (Ed.) Encyclopedia of Computational Chemistry, Vol. 1. (Wiley, New York, 1998), pp. 615–636.
    • (1998) Encyclopedia of Computational Chemistry , vol.1 , pp. 615-636
    • Gauss, J.1
  • 22
    • 84855334530 scopus 로고    scopus 로고
    • An Introduction to Coupled Cluster Theory for Computational Chemists
    • K. B. Lipkowitz and D. B. Boyd (Eds.), Wiley, New York, ), pp
    • T. D. Crawford and H. F. Schaefer III, An Introduction to Coupled Cluster Theory for Computational Chemists. In: K. B. Lipkowitz and D. B. Boyd (Eds.) Reviews in Computational Chemistry, Vol. 14, Chap. 2. (Wiley, New York, 2000), pp. 33–136.
    • (2000) Reviews in Computational Chemistry, Vol. 14, Chap , vol.2 , pp. 33-136
    • Crawford, T.D.1    Schaefer, H.F.2
  • 30
    • 85129196643 scopus 로고    scopus 로고
    • K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18, 5644, 8490 (2000); 115, 643, 2966 (2001); 116, 7411 (2002); Chem. Phys. Lett. 334, 89 (2001); 347, 237 (2001).
    • K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18, 5644, 8490 (2000); 115, 643, 2966 (2001); 116, 7411 (2002); Chem. Phys. Lett. 334, 89 (2001); 347, 237 (2001).
  • 31
    • 85129202407 scopus 로고    scopus 로고
    • K. Kowalski and P. Piecuch, J. Mol. Struct. (Theochem) 547, 191 (2001); J. Chem. Phys. 120, 1715 (2004) and references therein.
    • K. Kowalski and P. Piecuch, J. Mol. Struct. (Theochem) 547, 191 (2001); J. Chem. Phys. 120, 1715 (2004) and references therein.
  • 35
    • 0001932297 scopus 로고    scopus 로고
    • Spin Adaptation in the Open-Shell Coupled-Cluster Theory with a Single Determinant Restricted Hartree-Fock Reference
    • R. J. Bartlett (Ed.), Vol. , World Scientific, Singapore, ), pp
    • M. Urban, P. Neogrády, and I. Hubač, Spin Adaptation in the Open-Shell Coupled-Cluster Theory with a Single Determinant Restricted Hartree-Fock Reference. In: R. J. Bartlett (Ed.) Recent Advances in Coupled-Cluster Methods. Recent Advances in Computational Chemistry, Vol. 3. (World Scientific, Singapore, 1997), pp. 275– 306.
    • (1997) Recent Advances in Coupled-Cluster Methods. Recent Advances in Computational Chemistry , vol.3 , pp. 275-306
    • Urban, M.1    Neogrády, P.2    Hubač, I.3
  • 39
    • 0001041488 scopus 로고    scopus 로고
    • and references therein
    • P. G. Szalay and J. Gauss, J. Chem. Phys. 112, 4027 (2000) and references therein.
    • (2000) J. Chem. Phys. , vol.112 , pp. 4027
    • Szalay, P.G.1    Gauss, J.2
  • 41
    • 85129178610 scopus 로고
    • Many-Electron Correlation Problem and Lie Algebras. In: Contemporary Mathematics, Vol. 160. (American Mathematical Society, Providence, RI, 1994), pp
    • J. Paldus, (1994) Many-Electron Correlation Problem and Lie Algebras. In: Contemporary Mathematics, Vol. 160. (American Mathematical Society, Providence, RI, 1994), pp. 209–236 and references therein.
    • (1994) 209–236 and References Therein
    • Paldus, J.1
  • 42
    • 85129144995 scopus 로고    scopus 로고
    • J. Paldus, Dynamical groups. In: G. W. F.Drake (Ed.) Atomic, Molecular and Optical Physics Handbook, Sec. 2, Mathematical Methods, Chap. 4. (American Institute of Physics, New York, 1996), pp. 65–75 and references therein.
    • J. Paldus, Dynamical groups. In: G. W. F.Drake (Ed.) Atomic, Molecular and Optical Physics Handbook, Sec. 2, Mathematical Methods, Chap. 4. (American Institute of Physics, New York, 1996), pp. 65–75 and references therein.
  • 44
    • 85129147442 scopus 로고    scopus 로고
    • J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401 (1988) (E).
    • J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401 (1988) (E).
  • 47
    • 85129141197 scopus 로고    scopus 로고
    • S. A. Kucharski and R. J. Bartlett, Theor. Chim. Acta 80, 387 (1991); J. Chem. Phys. 97, 4282 (1992).
    • S. A. Kucharski and R. J. Bartlett, Theor. Chim. Acta 80, 387 (1991); J. Chem. Phys. 97, 4282 (1992).
  • 48
    • 85129181893 scopus 로고
    • J. Chem. Phys. 95, 6645 (1991); P. Piecuch and L. Adamaowicz
    • N. Oliphant and L. Adamaowicz, J. Chem. Phys. 95, 6645 (1991); P. Piecuch and L. Adamaowicz, J. Chem. Phys. 100, 5792 (1994).
    • (1994) J. Chem. Phys , vol.100 , pp. 5792
    • Oliphant, N.1    Adamaowicz, L.2
  • 49
    • 85129150213 scopus 로고    scopus 로고
    • M. Musia̷l, S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 116, 4382 (2002).
    • M. Musia̷l, S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 116, 4382 (2002).
  • 53
    • 85129152363 scopus 로고    scopus 로고
    • A. Landau, E. Eliav, and U. Kaldor, Intermediate Hamiltonian Fock-Space Coupled-Cluster Method and Applications. In: R. F. Bishop, T. Brandes, K. A. Gernoth, N. R. Walet, and Y. Xian (Eds.) Recent Progress in Many-Body Theories, Advances in Quantum Many-Body Theories, Vol. 6. (World Scientific, Singapore, 2002), pp. 355–364 and references therein.
    • A. Landau, E. Eliav, and U. Kaldor, Intermediate Hamiltonian Fock-Space Coupled-Cluster Method and Applications. In: R. F. Bishop, T. Brandes, K. A. Gernoth, N. R. Walet, and Y. Xian (Eds.) Recent Progress in Many-Body Theories, Advances in Quantum Many-Body Theories, Vol. 6. (World Scientific, Singapore, 2002), pp. 355–364 and references therein.
  • 57
    • 85129217838 scopus 로고    scopus 로고
    • K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 97, 7600 (1992); 101, 1759 (1994) (E); 101, 3085 (1994).
    • K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 97, 7600 (1992); 101, 1759 (1994) (E); 101, 3085 (1994).
  • 68
    • 85129201478 scopus 로고    scopus 로고
    • J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13 (1994); J. Planelles, J. Paldus, and X. Li, ibid. 89, 33, 59 (1994); G. Peris, J. Planelles, and J. Paldus, Int. J. Quantum Chem. 62, 137 (1997); X. Li, G. Peris, J. Planelles, F. Rajadell, and J. Paldus, J. Chem. Phys. 107, 90 (1997); G. Peris, F. Rajadell, X. Li, J. Planelles, and J. Paldus, Mol. Phys. 94, 235 (1998); G. Peris, J. Planelles, J.-P. Malrieu, and J. Paldus, J. Chem. Phys. 110, 11 708 (1999).
    • J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13 (1994); J. Planelles, J. Paldus, and X. Li, ibid. 89, 33, 59 (1994); G. Peris, J. Planelles, and J. Paldus, Int. J. Quantum Chem. 62, 137 (1997); X. Li, G. Peris, J. Planelles, F. Rajadell, and J. Paldus, J. Chem. Phys. 107, 90 (1997); G. Peris, F. Rajadell, X. Li, J. Planelles, and J. Paldus, Mol. Phys. 94, 235 (1998); G. Peris, J. Planelles, J.-P. Malrieu, and J. Paldus, J. Chem. Phys. 110, 11 708 (1999).
  • 70
    • 0038755546 scopus 로고    scopus 로고
    • Electron Correlation in Small Molecules: Grafting CI onto CC. In: P. Surján (Ed.) Correlation and Localization, Series in: Topics in Current Chemistry, Vol. 203. (Springer, Berlin, 1999), pp. 1–20; X. Li and J. Paldus, Simultaneous Account of Dynamic and Nondynamic Correlations Based on Com-plementarity of CI and CC Approaches
    • M. R. Hoffmann and K. G. Dyall (Eds.), ACS Books, Washington, ), pp
    • J. Paldus and X. Li, Electron Correlation in Small Molecules: Grafting CI onto CC. In: P. Surján (Ed.) Correlation and Localization, Series in: Topics in Current Chemistry, Vol. 203. (Springer, Berlin, 1999), pp. 1–20; X. Li and J. Paldus, Simultaneous Account of Dynamic and Nondynamic Correlations Based on Com-plementarity of CI and CC Approaches. In: M. R. Hoffmann and K. G. Dyall (Eds.) Low-Lying Potential Energy Surfaces, ACS Symposium Series No. 828 (ACS Books, Washington, 2002), pp. 10–30.
    • (2002) Low-Lying Potential Energy Surfaces, ACS Symposium Series , vol.828 , pp. 10-30
    • Paldus, J.1    Li, X.2
  • 75
    • 85129201910 scopus 로고    scopus 로고
    • H. Meißner and E. O. Steinborn, Int. J. Quantum Chem. 63, 257 (1997); H. Meißner and J. Paldus, J. Chem. Phys. 113, 2594, 2612, 2622 (2000); H. Meißner and J. Paldus, Coll. Czech. Chem. Commun. 66, 1164 (2001) and references therein.
    • H. Meißner and E. O. Steinborn, Int. J. Quantum Chem. 63, 257 (1997); H. Meißner and J. Paldus, J. Chem. Phys. 113, 2594, 2612, 2622 (2000); H. Meißner and J. Paldus, Coll. Czech. Chem. Commun. 66, 1164 (2001) and references therein.
  • 78
    • 0003914393 scopus 로고    scopus 로고
    • Size Extensive Brillouin-Wigner Coupled-Cluster Theory
    • A. Tsipis, V. S. Popov, D. R. Herschbach, and J. S. Avery (Eds.), Vol., Kluwer, Dordrecht, ), pp
    • I. Hubač, Size Extensive Brillouin-Wigner Coupled-Cluster Theory. In: A. Tsipis, V. S. Popov, D. R. Herschbach, and J. S. Avery (Eds.) New Methods in Quantum Theory, NATO ASI Series, Series 3: High Technology, Vol. 8. (Kluwer, Dordrecht, 1996), pp. 183-202.
    • (1996) New Methods in Quantum Theory, NATO ASI Series, Series 3: High Technology , vol.8 , pp. 183-202
    • Hubač, I.1
  • 79
    • 85129143875 scopus 로고    scopus 로고
    • J. Mášik and I. Hubač, Adv. Quantum Chem. 31, 75 (1999) and references therein.
    • J. Mášik and I. Hubač, Adv. Quantum Chem. 31, 75 (1999) and references therein.
  • 80
    • 85129161901 scopus 로고    scopus 로고
    • J. Pittner, P. Nachtigall, P. Čársky, J. Mášik, and I. Hubač, J. Chem. Phys. 110, 10 275 (1999); I. Hubač and S. Wilson, J. Phys. B 33, 365 (2000); I. Hubač, J. Pittner, and P. Čársky, J. Chem. Phys. 112, 8779 (2000).
    • J. Pittner, P. Nachtigall, P. Čársky, J. Mášik, and I. Hubač, J. Chem. Phys. 110, 10 275 (1999); I. Hubač and S. Wilson, J. Phys. B 33, 365 (2000); I. Hubač, J. Pittner, and P. Čársky, J. Chem. Phys. 112, 8779 (2000).
  • 81
    • 85129196009 scopus 로고    scopus 로고
    • J. Pittner, O. Demel, P. Čársky, and I. Hubač, Int. J. Mol. Sci. 2, 281 (2002); J. Pittner, P. Čársky, and I. Hubač, Int. J. Quantum Chem. 90, 1031 (2002); J. Pittner, J. Šmydke, P. Čársky, and I. Hubač, J. Mol. Struct. (Theochem) 547, 239 (2001); J. C. Sancho-García, J. Pittner, P. Čársky, and I. Hubač, J. Chem. Phys. 112, 8785 (2000); J. Pittner, P. Nachtigall, P. Čársky, and I. Hubač, J. Phys. Chem. A 105, 1354 (2001); I. S. K. Kerkines, J. Pittner, P. Čársky, A. Mavridis, and I. Hubač, J. Chem. Phys. 117, 9733 (2002); J. Pittner, J. Chem. Phys. 118, 10 876 (2003).
    • J. Pittner, O. Demel, P. Čársky, and I. Hubač, Int. J. Mol. Sci. 2, 281 (2002); J. Pittner, P. Čársky, and I. Hubač, Int. J. Quantum Chem. 90, 1031 (2002); J. Pittner, J. Šmydke, P. Čársky, and I. Hubač, J. Mol. Struct. (Theochem) 547, 239 (2001); J. C. Sancho-García, J. Pittner, P. Čársky, and I. Hubač, J. Chem. Phys. 112, 8785 (2000); J. Pittner, P. Nachtigall, P. Čársky, and I. Hubač, J. Phys. Chem. A 105, 1354 (2001); I. S. K. Kerkines, J. Pittner, P. Čársky, A. Mavridis, and I. Hubač, J. Chem. Phys. 117, 9733 (2002); J. Pittner, J. Chem. Phys. 118, 10 876 (2003).
  • 84
    • 0038546320 scopus 로고
    • Hartree-Fock Stability and Symmetry Breaking. In: R. Carbó and M. Klobukowski (Eds.), Elsevier, Amsterdam, ), pp
    • J. Paldus, Hartree-Fock Stability and Symmetry Breaking. In: R. Carbó and M. Klobukowski (Eds.) Self-Consistent Field: Theory and Applications (Elsevier, Amsterdam, 1990), pp. 1–45.
    • (1990) Self-Consistent Field: Theory and Applications , pp. 1-45
    • Paldus, J.1
  • 86
    • 85129141424 scopus 로고    scopus 로고
    • P. Piecuch, R. Tobo̷la, and J. Paldus, Phys. Rev. A 54, 1210 (1996).
    • P. Piecuch, R. Tobo̷la, and J. Paldus, Phys. Rev. A 54, 1210 (1996).
  • 89
    • 0000909561 scopus 로고    scopus 로고
    • Chem. Phys. Lett. 286, 145 (1998); Coll. Czech. Chem. Commun. 63, 1381 (1998); J. Chem. Phys. 110, 2844 (1999).
    • (1999) Chem. Phys , vol.110 , pp. 2844
  • 90
    • 85129185161 scopus 로고    scopus 로고
    • X. Li and J. Paldus, Mol. Phys. 98, 1185 (2000); Int. J. Quantum Chem. 80, 743 (2000); X. Li, J. Mol. Struct. (Theochem) 547, 69 (2001).
    • X. Li and J. Paldus, Mol. Phys. 98, 1185 (2000); Int. J. Quantum Chem. 80, 743 (2000); X. Li, J. Mol. Struct. (Theochem) 547, 69 (2001).
  • 92
    • 85129153550 scopus 로고    scopus 로고
    • X. Li and J. Paldus, J. Chem. Phys. 117, 1941 (2002); 118, 2470 (2003); J. Paldus and X. Li, Coll. Czech. Chem. Commun. 68, 554 (2003).
    • X. Li and J. Paldus, J. Chem. Phys. 117, 1941 (2002); 118, 2470 (2003); J. Paldus and X. Li, Coll. Czech. Chem. Commun. 68, 554 (2003).
  • 96
    • 85129222824 scopus 로고    scopus 로고
    • R. A. Chiles and C. E. Dykstra, Chem. Phys. Lett. 80, 69 (1981); S. M. Bachrach, R. A. Chiles, and C. E. Dykstra, J. Chem. Phys. 75, 2270 (1981); C. E. Dykstra, S.-Y. Liu, M. F. Daskalakis, J. P. Lucia, and M. Takahashi, Chem. Phys. Lett. 137, 266 (1987); C. E. Dykstra and E. R. Davidson, Int. J. Quantum Chem. 78, 226 (2000).
    • R. A. Chiles and C. E. Dykstra, Chem. Phys. Lett. 80, 69 (1981); S. M. Bachrach, R. A. Chiles, and C. E. Dykstra, J. Chem. Phys. 75, 2270 (1981); C. E. Dykstra, S.-Y. Liu, M. F. Daskalakis, J. P. Lucia, and M. Takahashi, Chem. Phys. Lett. 137, 266 (1987); C. E. Dykstra and E. R. Davidson, Int. J. Quantum Chem. 78, 226 (2000).
  • 98
    • 85129137402 scopus 로고    scopus 로고
    • S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 95, 8227 (1991); A. Balková, S. A. Kucharski and R. J. Bartlett, Chem. Phys. Lett. 182, 511 (1991); P. G. Szalay and R. J. Bartlett, J. Chem. Phys. 101, 4936 (1994).
    • S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 95, 8227 (1991); A. Balková, S. A. Kucharski and R. J. Bartlett, Chem. Phys. Lett. 182, 511 (1991); P. G. Szalay and R. J. Bartlett, J. Chem. Phys. 101, 4936 (1994).
  • 99
    • 85129167623 scopus 로고    scopus 로고
    • U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998); Chem. Phys. Lett. 299, 42 (1999); U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 00. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 01. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993); P. Piecuch and J. Paldus, Phys. Rev. A 49, 3479 (1994).
    • U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998); Chem. Phys. Lett. 299, 42 (1999); U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 00. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 01. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993); P. Piecuch and J. Paldus, Phys. Rev. A 49, 3479 (1994).


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