Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations

Journal of Computational Chemistry

Volumn 18, Issue 16, 1997, Pages 2023-2039

  Amat, Lluís ^a   Carbó Dorca, Ramon ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

Atomic shell approximation; Carb Index; Elementary Jacobi rotations; Promolecular densities; Quadratic error integral function; Quantum similarity measures

Indexed keywords

EID: 0000083483     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199712)18:16<2023::AID-JCC7>3.0.CO;2-N     Document Type: Article

References (59)

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24. See, for example: (a) R. Carbó, M. Amau and L. Leyda, Int. J. Quantum Chem., 17, 1185 (1980) (b) R. Carbó and B. Calabuig, Comput. Phys. Commun., 55, 117 (1989) (c) R. Carbó and B. Calabuig, Int. J. Quantum Chem., 42, 1681 (1992) (d) R. Carbó, E. Besalú and L. Vera, Adv. in Quantum Chem., 25, 253 (1994) (e) M. Solà, J. Mestres, R. Carbó and M. Duran, J. Am. Chem. Soc., 116, 5909 (1994) (f) E. Besalú, R. Carbó, J. Mestres and M. Solà, Topics Curr. Chem., 173, 31 (1995) (g) J. Mestres, M. Solà, R. Carbó, F. J. Luque and M. Orozco, J. Phys. Chem., 100, 606 (1996).
25. See, for example: (a) R. Carbó, M. Amau and L. Leyda, Int. J. Quantum Chem., 17, 1185 (1980) (b) R. Carbó and B. Calabuig, Comput. Phys. Commun., 55, 117 (1989) (c) R. Carbó and B. Calabuig, Int. J. Quantum Chem., 42, 1681 (1992) (d) R. Carbó, E. Besalú and L. Vera, Adv. in Quantum Chem., 25, 253 (1994) (e) M. Solà, J. Mestres, R. Carbó and M. Duran, J. Am. Chem. Soc., 116, 5909 (1994) (f) E. Besalú, R. Carbó, J. Mestres and M. Solà, Topics Curr. Chem., 173, 31 (1995) (g) J. Mestres, M. Solà, R. Carbó, F. J. Luque and M. Orozco, J. Phys. Chem., 100, 606 (1996).
26. See, for example: (a) R. Carbó, M. Amau and L. Leyda, Int. J. Quantum Chem., 17, 1185 (1980) (b) R. Carbó and B. Calabuig, Comput. Phys. Commun., 55, 117 (1989) (c) R. Carbó and B. Calabuig, Int. J. Quantum Chem., 42, 1681 (1992) (d) R. Carbó, E. Besalú and L. Vera, Adv. in Quantum Chem., 25, 253 (1994) (e) M. Solà, J. Mestres, R. Carbó and M. Duran, J. Am. Chem. Soc., 116, 5909 (1994) (f) E. Besalú, R. Carbó, J. Mestres and M. Solà, Topics Curr. Chem., 173, 31 (1995) (g) J. Mestres, M. Solà, R. Carbó, F. J. Luque and M. Orozco, J. Phys. Chem., 100, 606 (1996).
27. See, for example: (a) R. Carbó, M. Amau and L. Leyda, Int. J. Quantum Chem., 17, 1185 (1980) (b) R. Carbó and B. Calabuig, Comput. Phys. Commun., 55, 117 (1989) (c) R. Carbó and B. Calabuig, Int. J. Quantum Chem., 42, 1681 (1992) (d) R. Carbó, E. Besalú and L. Vera, Adv. in Quantum Chem., 25, 253 (1994) (e) M. Solà, J. Mestres, R. Carbó and M. Duran, J. Am. Chem. Soc., 116, 5909 (1994) (f) E. Besalú, R. Carbó, J. Mestres and M. Solà, Topics Curr. Chem., 173, 31 (1995) (g) J. Mestres, M. Solà, R. Carbó, F. J. Luque and M. Orozco, J. Phys. Chem., 100, 606 (1996).
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29. See, for example: (a) R. Carbó, M. Amau and L. Leyda, Int. J. Quantum Chem., 17, 1185 (1980) (b) R. Carbó and B. Calabuig, Comput. Phys. Commun., 55, 117 (1989) (c) R. Carbó and B. Calabuig, Int. J. Quantum Chem., 42, 1681 (1992) (d) R. Carbó, E. Besalú and L. Vera, Adv. in Quantum Chem., 25, 253 (1994) (e) M. Solà, J. Mestres, R. Carbó and M. Duran, J. Am. Chem. Soc., 116, 5909 (1994) (f) E. Besalú, R. Carbó, J. Mestres and M. Solà, Topics Curr. Chem., 173, 31 (1995) (g) J. Mestres, M. Solà, R. Carbó, F. J. Luque and M. Orozco, J. Phys. Chem., 100, 606 (1996).
30. See, for example: (a) D. L. Cooper and N. L. Allan, J. Chem. Soc. Faraday Trans., 83, 449 (1987) (b) D. L. Cooper and N. L. Allan, J. Am. Chem. Soc., 114, 4773 (1992) (c) J. Cioslowski and E. D. Fleischmann, J. Am. Chem. Soc., 113, 64 (1991) (d) J. V. Ortiz and J. Cioslowski, Chem. Phys. Lett., 185, 270 (1991) (e) R. Ponec and M. Strnad, J. Phys. Org. Chem., 4, 701 (1991) (f) R. Ponec and M. Strnad, Int. J. Quant. Chem., 42, 501 (1992) (g) E. E. Hodgkin and W. G. Richards, Int. J. Quant. Chem. 14, 105 (1987) (h) P. G. Mezey, J. Comp. Chem., 8, 462 (1987).
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