Theor Chem Acc (2016) 135:6
1 3
shows that the DRF, even in this conjugated molecule, is
quite localized, its value becoming small if the distance | rr ′| is larger than the C=C bond length.
Acknowledgments This work was supported by the US National
Science Foundation under Grant number CHE-1213870. It was also
supported by the National Institutes of Health under grant number
GM103450, the Arkansas Biosciences Institute, and the Mildred B.
Cooper Chair in Bioinformatics and Computational Research at the
University of Arkansas. We acknowledge the resources of the Arkansas High Performance Computing Center.
References
1. Maaskant WJA, Oosterhoff LJ (1964) Mol Phys 8:319
2. Hunt KLC (1983) J Chem Phys 78:6149
3. Stone AJ (1985) Mol Phys 56:1065
4. Berkowitz M, Parr RG (1988) J Chem Phys 88:2554
5. Parr RG, Yang W (1989) Density functional theory of atoms and
molecules. Oxford University Press, New York
6. Casida EM (1995) In: Chong DP (ed) Recent advances in density
functional methods. World Scientifi c, Singapore, pp 155–193
7. Petersilka M, Gossman UJ, Gross EKU (1996) Phys Rev Lett
76:1212
8. Furche F (2001) J Chem Phys 114:5982
9. Ayers PW, Parr RG (2001) J Am Chem Soc 123:2007
10. Liu S, Li T, Ayers PW (2009) J Chem Phys 131:114106
11. Sablon N, De Proft F, Solá M, Geerlings P (2010) Chem Phys
Lett 498:192
12. Ángyán JG (2011) Curr Org Chem 15:3609
13. Yang W (1988) Phys Rev A 38:5512
14. Cohen HH, Ganduglia-Pirovano MV, Kudrnovsky J (1995) J
Chem Phys 103:3543
15. Senet P (1997) J Chem Phys 107:2516
16. Ayers PW (2001) Theor Chem Acc 106:271
17. Stone AJ (2013) The theory of intermolecular forces. Oxford
University Press, Oxford
18. Le Sueur CR, Stone AJ (1993) Mol Phys 78:1267
19. Misquitta AJ, Stone AJ (2006) J Chem Phys 124:024111
20. Hättig C, Jansen G, Hess BA, Ángyán JG (1896) Can J Chem
74:976
21. Rob F, Szalewicz K (2013) Chem Phys Lett 572:146
22. Morita A, Kato S (1997) J Am Chem Soc 119:4021
23. Morita A, Kato S (2002) J Phys Chem A 106:3909
24. Hu H, Yang W (2008) Annu Rev Phys Chem 59:573
25. Savin A, Colonna F, Allavena M (2001) J Chem Phys 115:6827
26. Bratož S (1958) Colloq Int CNRS 82:287
27. Gerratt J, Mills IM (1968) J Chem Phys 49:1719
28. Yang W, Cohen A, De Proft F, Geerlings P (2012) J Chem Phys
136:144110
29. Geerlings P, Fias S, Boisdenghien Z, De Proft F (2014) Chem
Soc Rev 43:4989
30. Janowski T, Pulay P (2009) Intern J Quantum Chem 109:2113
31. Janowski T, Wolinski K, Pulay P (2012) Chem Phys Lett 530:1
32. Jorgensen WL, Tirado-Rivers J (2005) J Comput Chem 26:1689
33. Koide A (1976) J Phys B Atom Mol Phys 9:3173
34. Pople JA, Raghvachari K, Schlegel HB, Binkley JS (1979) Int J
Quantum Chem Symp 13:225
35. Pulay P (1987) Adv Chem Phys 67:241
Fig. 3 Non-diagonal elements of the density response function for
butadiene in a plane 1.4573 a 0 (0.77 Å) above the molecular plane.
See the caption of Fig. 2 . Coordinates and values are expressed in
atomic units
14
Reprinted from the journal
1 3
shows that the DRF, even in this conjugated molecule, is
quite localized, its value becoming small if the distance | rr ′| is larger than the C=C bond length.
Acknowledgments This work was supported by the US National
Science Foundation under Grant number CHE-1213870. It was also
supported by the National Institutes of Health under grant number
GM103450, the Arkansas Biosciences Institute, and the Mildred B.
Cooper Chair in Bioinformatics and Computational Research at the
University of Arkansas. We acknowledge the resources of the Arkansas High Performance Computing Center.
References
1. Maaskant WJA, Oosterhoff LJ (1964) Mol Phys 8:319
2. Hunt KLC (1983) J Chem Phys 78:6149
3. Stone AJ (1985) Mol Phys 56:1065
4. Berkowitz M, Parr RG (1988) J Chem Phys 88:2554
5. Parr RG, Yang W (1989) Density functional theory of atoms and
molecules. Oxford University Press, New York
6. Casida EM (1995) In: Chong DP (ed) Recent advances in density
functional methods. World Scientifi c, Singapore, pp 155–193
7. Petersilka M, Gossman UJ, Gross EKU (1996) Phys Rev Lett
76:1212
8. Furche F (2001) J Chem Phys 114:5982
9. Ayers PW, Parr RG (2001) J Am Chem Soc 123:2007
10. Liu S, Li T, Ayers PW (2009) J Chem Phys 131:114106
11. Sablon N, De Proft F, Solá M, Geerlings P (2010) Chem Phys
Lett 498:192
12. Ángyán JG (2011) Curr Org Chem 15:3609
13. Yang W (1988) Phys Rev A 38:5512
14. Cohen HH, Ganduglia-Pirovano MV, Kudrnovsky J (1995) J
Chem Phys 103:3543
15. Senet P (1997) J Chem Phys 107:2516
16. Ayers PW (2001) Theor Chem Acc 106:271
17. Stone AJ (2013) The theory of intermolecular forces. Oxford
University Press, Oxford
18. Le Sueur CR, Stone AJ (1993) Mol Phys 78:1267
19. Misquitta AJ, Stone AJ (2006) J Chem Phys 124:024111
20. Hättig C, Jansen G, Hess BA, Ángyán JG (1896) Can J Chem
74:976
21. Rob F, Szalewicz K (2013) Chem Phys Lett 572:146
22. Morita A, Kato S (1997) J Am Chem Soc 119:4021
23. Morita A, Kato S (2002) J Phys Chem A 106:3909
24. Hu H, Yang W (2008) Annu Rev Phys Chem 59:573
25. Savin A, Colonna F, Allavena M (2001) J Chem Phys 115:6827
26. Bratož S (1958) Colloq Int CNRS 82:287
27. Gerratt J, Mills IM (1968) J Chem Phys 49:1719
28. Yang W, Cohen A, De Proft F, Geerlings P (2012) J Chem Phys
136:144110
29. Geerlings P, Fias S, Boisdenghien Z, De Proft F (2014) Chem
Soc Rev 43:4989
30. Janowski T, Pulay P (2009) Intern J Quantum Chem 109:2113
31. Janowski T, Wolinski K, Pulay P (2012) Chem Phys Lett 530:1
32. Jorgensen WL, Tirado-Rivers J (2005) J Comput Chem 26:1689
33. Koide A (1976) J Phys B Atom Mol Phys 9:3173
34. Pople JA, Raghvachari K, Schlegel HB, Binkley JS (1979) Int J
Quantum Chem Symp 13:225
35. Pulay P (1987) Adv Chem Phys 67:241
Fig. 3 Non-diagonal elements of the density response function for
butadiene in a plane 1.4573 a 0 (0.77 Å) above the molecular plane.
See the caption of Fig. 2 . Coordinates and values are expressed in
atomic units
14
Reprinted from the journal