An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method

Journal of Chemical Physics

Volumn 108, Issue 12, 1998, Pages 4772-4782

  Jensen, Jan H ^a,b   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b E11 SSH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000485819     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475888     Document Type: Article

References (40)

1. (QM and MM stands for quantum and molecular mechanics, respectively.) (a) B. T. Thole and P. T. van Duijnen, Theor. Chim. Acta 55, 305 (1980); (b) B. T. Thole and P. T. van Duijnen, Chem. Phys. 71, 211 (1982); (c) K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett, 101, 12 (1983); (d) U. C. Singh and P. A. Kollman, J. Comput. Chem. 5, 129 (1984); (e) M. J. Field, P. A. Bash, and M. J. Karplus, ibid. 11, 700 (1990); (f) J. Gao, J. Am. Chem. Soc. 116, 1563 (1994); (g) M. A. Thompson, E. D. Glendening, and D. F. Feller, J. Phys. Chem. 98, 10465 (1994); (h) F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995); (i) A. H. de Vries, P. T. van Duijnen, A. H. Huffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comput. Chem. 16, 37 (1995).
2. (QM and MM stands for quantum and molecular mechanics, respectively.) (a) B. T. Thole and P. T. van Duijnen, Theor. Chim. Acta 55, 305 (1980); (b) B. T. Thole and P. T. van Duijnen, Chem. Phys. 71, 211 (1982); (c) K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett, 101, 12 (1983); (d) U. C. Singh and P. A. Kollman, J. Comput. Chem. 5, 129 (1984); (e) M. J. Field, P. A. Bash, and M. J. Karplus, ibid. 11, 700 (1990); (f) J. Gao, J. Am. Chem. Soc. 116, 1563 (1994); (g) M. A. Thompson, E. D. Glendening, and D. F. Feller, J. Phys. Chem. 98, 10465 (1994); (h) F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995); (i) A. H. de Vries, P. T. van Duijnen, A. H. Huffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comput. Chem. 16, 37 (1995).
3. (QM and MM stands for quantum and molecular mechanics, respectively.) (a) B. T. Thole and P. T. van Duijnen, Theor. Chim. Acta 55, 305 (1980); (b) B. T. Thole and P. T. van Duijnen, Chem. Phys. 71, 211 (1982); (c) K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett, 101, 12 (1983); (d) U. C. Singh and P. A. Kollman, J. Comput. Chem. 5, 129 (1984); (e) M. J. Field, P. A. Bash, and M. J. Karplus, ibid. 11, 700 (1990); (f) J. Gao, J. Am. Chem. Soc. 116, 1563 (1994); (g) M. A. Thompson, E. D. Glendening, and D. F. Feller, J. Phys. Chem. 98, 10465 (1994); (h) F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995); (i) A. H. de Vries, P. T. van Duijnen, A. H. Huffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comput. Chem. 16, 37 (1995).
4. (QM and MM stands for quantum and molecular mechanics, respectively.) (a) B. T. Thole and P. T. van Duijnen, Theor. Chim. Acta 55, 305 (1980); (b) B. T. Thole and P. T. van Duijnen, Chem. Phys. 71, 211 (1982); (c) K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett, 101, 12 (1983); (d) U. C. Singh and P. A. Kollman, J. Comput. Chem. 5, 129 (1984); (e) M. J. Field, P. A. Bash, and M. J. Karplus, ibid. 11, 700 (1990); (f) J. Gao, J. Am. Chem. Soc. 116, 1563 (1994); (g) M. A. Thompson, E. D. Glendening, and D. F. Feller, J. Phys. Chem. 98, 10465 (1994); (h) F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995); (i) A. H. de Vries, P. T. van Duijnen, A. H. Huffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comput. Chem. 16, 37 (1995).
5. (QM and MM stands for quantum and molecular mechanics, respectively.) (a) B. T. Thole and P. T. van Duijnen, Theor. Chim. Acta 55, 305 (1980); (b) B. T. Thole and P. T. van Duijnen, Chem. Phys. 71, 211 (1982); (c) K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett, 101, 12 (1983); (d) U. C. Singh and P. A. Kollman, J. Comput. Chem. 5, 129 (1984); (e) M. J. Field, P. A. Bash, and M. J. Karplus, ibid. 11, 700 (1990); (f) J. Gao, J. Am. Chem. Soc. 116, 1563 (1994); (g) M. A. Thompson, E. D. Glendening, and D. F. Feller, J. Phys. Chem. 98, 10465 (1994); (h) F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995); (i) A. H. de Vries, P. T. van Duijnen, A. H. Huffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comput. Chem. 16, 37 (1995).
6. (QM and MM stands for quantum and molecular mechanics, respectively.) (a) B. T. Thole and P. T. van Duijnen, Theor. Chim. Acta 55, 305 (1980); (b) B. T. Thole and P. T. van Duijnen, Chem. Phys. 71, 211 (1982); (c) K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett, 101, 12 (1983); (d) U. C. Singh and P. A. Kollman, J. Comput. Chem. 5, 129 (1984); (e) M. J. Field, P. A. Bash, and M. J. Karplus, ibid. 11, 700 (1990); (f) J. Gao, J. Am. Chem. Soc. 116, 1563 (1994); (g) M. A. Thompson, E. D. Glendening, and D. F. Feller, J. Phys. Chem. 98, 10465 (1994); (h) F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995); (i) A. H. de Vries, P. T. van Duijnen, A. H. Huffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comput. Chem. 16, 37 (1995).
7. (QM and MM stands for quantum and molecular mechanics, respectively.) (a) B. T. Thole and P. T. van Duijnen, Theor. Chim. Acta 55, 305 (1980); (b) B. T. Thole and P. T. van Duijnen, Chem. Phys. 71, 211 (1982); (c) K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett, 101, 12 (1983); (d) U. C. Singh and P. A. Kollman, J. Comput. Chem. 5, 129 (1984); (e) M. J. Field, P. A. Bash, and M. J. Karplus, ibid. 11, 700 (1990); (f) J. Gao, J. Am. Chem. Soc. 116, 1563 (1994); (g) M. A. Thompson, E. D. Glendening, and D. F. Feller, J. Phys. Chem. 98, 10465 (1994); (h) F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995); (i) A. H. de Vries, P. T. van Duijnen, A. H. Huffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comput. Chem. 16, 37 (1995).
8. (QM and MM stands for quantum and molecular mechanics, respectively.) (a) B. T. Thole and P. T. van Duijnen, Theor. Chim. Acta 55, 305 (1980); (b) B. T. Thole and P. T. van Duijnen, Chem. Phys. 71, 211 (1982); (c) K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett, 101, 12 (1983); (d) U. C. Singh and P. A. Kollman, J. Comput. Chem. 5, 129 (1984); (e) M. J. Field, P. A. Bash, and M. J. Karplus, ibid. 11, 700 (1990); (f) J. Gao, J. Am. Chem. Soc. 116, 1563 (1994); (g) M. A. Thompson, E. D. Glendening, and D. F. Feller, J. Phys. Chem. 98, 10465 (1994); (h) F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995); (i) A. H. de Vries, P. T. van Duijnen, A. H. Huffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comput. Chem. 16, 37 (1995).
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10. (a) J. H. Jensen, P. N. Day, M. S. Gordon, H. Basch, D. Cohen, D. R. Garmer, M. Kraus, and W. J. Stevens, in Modeling the Hydrogen Bond, ACS Symposium Series 569, edited by D. A. Smith (American Chemical Society, Washington, D.C., 1994), Chap. 9;
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40. The polarization energy, and therefore the total interaction energy, is not strictly pairwise additive. However, since the (pairwise additive) exchange repulsion energy represents the vast bulk of the computational effort the requisite CPU time can be taken to come from a pairwise additive potential for all practical purposes.