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Journal of Chemical Theory and Computation

Volumn 5, Issue 12, 2009, Pages 3161-3174

Performance of kinetic energy functionals for interaction energies in a subsystem formulation of density functional theory

(3) Götz, Andreas W a,b Maya Beyhan, S a Visscher, Lucas a

a VU UNIVERSITY AMSTERDAM (Netherlands)

b UNIVERSITY OF CALIFORNIA (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 73949131398 PISSN: 15499618 EISSN: None Source Type: Journal
DOI: 10.1021/ct9001784 Document Type: Article

Times cited : (123)

References (62)

1
- 33750447832
- Wesolowski, T. A.; Warshel, A. J. Phys. Chem. 1993, 97, 8050-8053.
- (1993) J. Phys. Chem , vol.97 , pp. 8050-8053
- Wesolowski, T.A.¹ Warshel, A.²

2
- 85115933536
- One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems
- Leszczynski, J., Ed.; World Scientific: River Edge, NJ, Chapter 1
- Wesolowksi, T. A. One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems. In Computational Chemistry: Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific: River Edge, NJ, 2006; Vol. 10, Chapter 1, pp 1-82.
- (2006) Computational Chemistry: Reviews of Current Trends , vol.10 , pp. 1-82
- Wesolowksi, T.A.¹

3
- 22944484095
- Neugebauer, J.; Louwerse, M. J.; Baerends, E. J.; Wesolowski, T. A. J. Chem. Phys. 2005, 122, 094115.
- (2005) J. Chem. Phys , vol.122 , pp. 094115
- Neugebauer, J.¹ Louwerse, M.J.² Baerends, E.J.³ Wesolowski, T.A.⁴

4
- 24944551998
- Neugebauer, J.; Jacob, C. R.; Wesolowski, T. A.; Baerends, E. J. J. Phys. Chem. A 2005, 109, 7805-7814.
- (2005) J. Phys. Chem. A , vol.109 , pp. 7805-7814
- Neugebauer, J.¹ Jacob, C.R.² Wesolowski, T.A.³ Baerends, E.J.⁴

5
- 33746458600
- Jacob, C. R.; Neugebauer, J.; Jensen, L.; Visscher, L. Phys. Chem. Chem. Phys. 2006, 8, 2349-2359.
- (2006) Phys. Chem. Chem. Phys , vol.8 , pp. 2349-2359
- Jacob, C.R.¹ Neugebauer, J.² Jensen, L.³ Visscher, L.⁴

6
- 25444472357
- Neugebauer, J.; Louwerse, M. J.; Belanzoni, P.; Wesolowski, T. A.; Baerends, E. J. J. Chem. Phys. 2005, 123, 114101.
- (2005) J. Chem. Phys , vol.123 , pp. 114101
- Neugebauer, J.¹ Louwerse, M.J.² Belanzoni, P.³ Wesolowski, T.A.⁴ Baerends, E.J.⁵

7
- 33845311871
- Jacob, C. R.; Visscher, L. J. Chem. Phys. 2006, 125, 194104.
- (2006) J. Chem. Phys , vol.125 , pp. 194104
- Jacob, C.R.¹ Visscher, L.²

8
- 34047262363
- Cortona, P. Phys. Rev. B 1991, 44, 8454-8458.
- (1991) Phys. Rev. B , vol.44 , pp. 8454-8458
- Cortona, P.¹

9
- 0003569570
- Oxford University Press: Oxford, U. K
- Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U. K., 1989.
- (1989) Density-Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

10
- 42449113433
- Jacob, C. R.; Visscher, L. J. Chem. Phys. 2008, 128, 155102.
- (2008) J. Chem. Phys , vol.128 , pp. 155102
- Jacob, C.R.¹ Visscher, L.²

11
- 84937022828
- Thomas, L. H. Proc. Camb. Phil. Soc. 1927, 23, 542.
- (1927) Proc. Camb. Phil. Soc , vol.23 , pp. 542
- Thomas, L.H.¹

12
- 0001473913
- Fermi, E. Rend. Accad. Lincei 1927, 6, 602.
- (1927) Rend. Accad. Lincei , vol.6 , pp. 602
- Fermi, E.¹

13
- 34047255601
- Lembarki, A.; Chermette, H. Phys. Rev. A 1994, 50, 5328-5331.
- (1994) Phys. Rev. A , vol.50 , pp. 5328-5331
- Lembarki, A.¹ Chermette, H.²

14
- 0000888132
- Wesolowski, T. A. J. Chem. Phys. 1997, 106, 8516-8526.
- (1997) J. Chem. Phys , vol.106 , pp. 8516-8526
- Wesolowski, T.A.¹

15
- 0041946098
- Wesolowski, T. A.; Ellinger, Y.; Weber, J. J. Chem. Phys. 1998, 108, 6078-6083.
- (1998) J. Chem. Phys , vol.108 , pp. 6078-6083
- Wesolowski, T.A.¹ Ellinger, Y.² Weber, J.³

16
- 73949098308
- Wesolowski, T. A.; Tran, F. J. Chem. Phys. 2003, 118, 20072-2080.
- (2003) J. Chem. Phys , vol.118 , pp. 20072-22080
- Wesolowski, T.A.¹ Tran, F.²

17
- 84961981138
- Wesolowski, T. A. J. Am. Chem. Soc. 2004, 126, 11444-11445.
- (2004) J. Am. Chem. Soc. , vol.126 , pp. 11444-11445
- Wesolowski, T.A.¹

18
- 27644522339
- Jacob, C. R.; Wesolowski, T. A.; Visscher, L. J. Chem. Phys. 2005, 123, 174104.
- (2005) J. Chem. Phys , vol.123 , pp. 174104
- Jacob, C.R.¹ Wesolowski, T.A.² Visscher, L.³

19
- 30744460612
- Kevorkyants, R.; Dulak, M.; Wesolowski, T. A. J. Chem. Phys. 2007, 124, 024104.
- (2007) J. Chem. Phys , vol.124 , pp. 024104
- Kevorkyants, R.¹ Dulak, M.² Wesolowski, T.A.³

20
- 36049060989
- Dulak, M.; Kaminski, J. W.; Wesolowski, T. A. J. Chem. Theory Comput. 2007, 3, 735-745.
- (2007) J. Chem. Theory Comput , vol.3 , pp. 735-745
- Dulak, M.¹ Kaminski, J.W.² Wesolowski, T.A.³

21
- 34347368892
- Dulak, M.; Wesolowski, T. A. J. Mol. Model. 2007, 13, 631-642.
- (2007) J. Mol. Model , vol.13 , pp. 631-642
- Dulak, M.¹ Wesolowski, T.A.²

22
- 0000176795
- Wesolowski, T. A.; Chermette, H.; Weber, J. J. Chem. Phys. 1996, 105, 9182-9190.
- (1996) J. Chem. Phys , vol.105 , pp. 9182-9190
- Wesolowski, T.A.¹ Chermette, H.² Weber, J.³

23
- 0034908122
- Tran, F.; Weber, J.; Wesolowski, T. A. Helv. Chim. Acta 2001, 84, 1489-1503.
- (2001) Helv. Chim. Acta , vol.84 , pp. 1489-1503
- Tran, F.¹ Weber, J.² Wesolowski, T.A.³

24
- 0037091211
- Wesolowski, T. A.; Morgantini, P.-Y.; Weber, J. J. Chem. Phys. 2002, 116, 6411-6421.
- (2002) J. Chem. Phys , vol.116 , pp. 6411-6421
- Wesolowski, T.A.¹ Morgantini, P.-Y.² Weber, J.³

25
- 41649115060
- Jacob, C. R.; Neugebauer, J.; Visscher, L. J. Comput. Chem. 2007, 29, 1011-1018.
- (2007) J. Comput. Chem , vol.29 , pp. 1011-1018
- Jacob, C.R.¹ Neugebauer, J.² Visscher, L.³

26
- 0004066445
- ADF2008.01; SCM, Vrije Universiteit: Amsterdam, The Netherlands. (accessed May 26th, 2009)
- ADF2008.01; SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands. http://www.scm.com (accessed May 26th, 2009).
- Theoretical Chemistry

27
- 0032221816
- Guerra, C. F.; Snijders, J.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391-403.
- (1998) J. Theor. Chem. Acc , vol.99 , pp. 391-403
- Guerra, C.F.¹ Snijders, J.² te Velde, G.³ Baerends, E.⁴

28
- 20644438873
- te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
- (2001) J. Comput. Chem , vol.22 , pp. 931-967
- te Velde, G.¹ Bickelhaupt, F.M.² Baerends, E.J.³ Guerra, C.F.⁴ van Gisbergen, S.J.A.⁵ Snijders, J.G.⁶ Ziegler, T.⁷

29
- 0030569696
- Wesolowski, T. A.; Weber, J. Chem. Phys. Lett. 1996, 248, 71-76.
- (1996) Chem. Phys. Lett , vol.248 , pp. 71-76
- Wesolowski, T.A.¹ Weber, J.²

30
- 43049147135
- Bernard, Y. A.; Dulak, M.; Kaminski, J. W.; Wesolowski, T. A. J. Phys. A: Math. Theor. 2008, 41, 055302.
- (2008) J. Phys. A: Math. Theor , vol.41 , pp. 055302
- Bernard, Y.A.¹ Dulak, M.² Kaminski, J.W.³ Wesolowski, T.A.⁴

31
- 26344467291
- Kinetic energy functionals: History, challenges and prospects
- Sen, K. D., Ed.; World Scientific Publishing: Singapore
- Ludeña, E. V.; Karasiev, V. V. Kinetic energy functionals: History, challenges and prospects. In Reviews of Modern Quantum Chemistry; Sen, K. D., Ed.; World Scientific Publishing: Singapore, 2002; Vol. 1.
- (2002) Reviews of Modern Quantum Chemistry
- Ludeña, E.V.¹ Karasiev, V.V.²

32
- 0034724813
- Ernzerhof, M. J. Mol. Struct.: THEOCHEM 2000, 501, 59- 64.
- (2000) J. Mol. Struct. : THEOCHEM , vol.501 , pp. 59-64
- Ernzerhof, M.¹

33
- 33748997101
- Karasiev, V. V.; Trickey, S. B.; Harris, F. E. J. Comput.- Aided Mater. Des. 2006, 13, 111-129.
- (2006) J. Comput. - Aided Mater. Des , vol.13 , pp. 111-129
- Karasiev, V.V.¹ Trickey, S.B.² Harris, F.E.³

34
- 0002749287
- Kirzhnits, D. A. Sov. Phys. JETP 1957, 5, 64.
- (1957) Sov. Phys. JETP , vol.5 , pp. 64
- Kirzhnits, D.A.¹

35
- 0000381367
- Hodges, C. H. Can. J. Phys. 1973, 51, 1428-1437.
- (1973) Can. J. Phys , vol.51 , pp. 1428-1437
- Hodges, C.H.¹

36
- 0001962508
- Perdew, J. P. Phys. Lett. A 1992, 165, 79-82.
- (1992) Phys. Lett. A , vol.165 , pp. 79-82
- Perdew, J.P.¹

37
- 84987055056
- Ou-Yang, H.; Levy, M. Int. J. Quantum Chem. 1991, 40, 379-388.
- (1991) Int. J. Quantum Chem , vol.40 , pp. 379-388
- Ou-Yang, H.¹ Levy, M.²

38
- 0000211722
- Lee, H.; Lee, C.; Parr, R. G. Phys. Rev. A 1991, 44, 768-771.
- (1991) Phys. Rev. A , vol.44 , pp. 768-771
- Lee, H.¹ Lee, C.² Parr, R.G.³

39
- 4243553426
- Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
- (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
- Becke, A.D.¹

40
- 18144378706
- Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800-8802.
- (1986) Phys. Rev. B , vol.33 , pp. 8800-8802
- Perdew, J.P.¹ Wang, Y.²

41
- 36448999625
- Lacks, D. J.; Gordon, R. G. J. Chem. Phys. 1994, 100, 4446- 4452.
- (1994) J. Chem. Phys , vol.100 , pp. 4446-4452
- Lacks, D.J.¹ Gordon, R.G.²

42
- 23244460838
- Perdew, J. P.; Chevary, J.; Vosko, S.; Jackson, K. A.; Pederson, M. R.; Singh, D.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
- (1992) Phys. Rev. B , vol.46 , pp. 6671-6687
- Perdew, J.P.¹ Chevary, J.² Vosko, S.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.⁶ Fiolhais, C.⁷

43
- 0039892284
- Becke, A. D. J. Chem. Phys. 1986, 84, 4524-4529.
- (1986) J. Chem. Phys , vol.84 , pp. 4524-4529
- Becke, A.D.¹

44
- 4243943295
- Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
- (1996) Phys. Rev. Lett , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

45
- 4944232881
- Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
- (1997) Phys. Rev. Lett , vol.78 , pp. 1396
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

46
- 0037105502
- Tran, F.; Wesolowski, T. A. Int. J. Quantum Chem. 2002, 89, 441-446.
- (2002) Int. J. Quantum Chem , vol.89 , pp. 441-446
- Tran, F.¹ Wesolowski, T.A.²

47
- 0000994471
- Thakkar, A. J. Phys. Rev. A 1992, 46, 6920-6924.
- (1992) J. Phys. Rev. A , vol.46 , pp. 6920-6924
- Thakkar, A.¹

48
- 0037041776
- Adamo, C.; Barone, V. J. Chem. Phys. 2002, 116, 5933- 5940.
- (2002) J. Chem. Phys , vol.116 , pp. 5933-5940
- Adamo, C.¹ Barone, V.²

49
- 77249127120
- Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 415-432.
- (2005) J. Chem. Theory Comput , vol.1 , pp. 415-432
- Zhao, Y.¹ Truhlar, D.G.²

50
- 22744441344
- Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 5656- 5667.
- (2005) J. Phys. Chem. A , vol.109 , pp. 5656-5667
- Zhao, Y.¹ Truhlar, D.G.²

51
- 4043164887
- Grimme, S. J. Comput. Chem. 2004, 25, 1463-1473.
- (2004) J. Comput. Chem , vol.25 , pp. 1463-1473
- Grimme, S.¹

52
- 22844442432
- Zhao, Y.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2005, 7, 2701-2705.
- (2005) Phys. Chem. Chem. Phys , vol.7 , pp. 2701-2705
- Zhao, Y.¹ Truhlar, D.G.²

53
- 38749088638
- Amin, E. A.; Truhlar, D. G. J. Chem. Theory Comput. 2008, 4, 75-85.
- (2008) J. Chem. Theory Comput , vol.4 , pp. 75-85
- Amin, E.A.¹ Truhlar, D.G.²

54
- 0002385309
- Wesolowski, T. A.; Weber, J. Int. J. Quantum Chem. 1997, 61, 303-311.
- (1997) Int. J. Quantum Chem , vol.61 , pp. 303-311
- Wesolowski, T.A.¹ Weber, J.²

55
- 84890021933
- Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566.
- (1970) Mol. Phys , vol.19 , pp. 553-566
- Boys, S.F.¹ Bernardi, F.²

56
- 73949110291
- VU University Amsterdam and ETH Zurich, 2009
- Jacob, C. R.; Götz, A. W.; Bulo, R. E.; Beyhan, S. M.; Visscher, L. PyADF; VU University Amsterdam and ETH Zurich, 2007-2009.
- (2007) PyADF
- Jacob, C.R.¹ Götz, A.W.² Bulo, R.E.³ Beyhan, S.M.⁴ Visscher, L.⁵

57
- 73949102807
- Python. (accessed May 26th, 2009)
- Python. http://www.python.org (accessed May 26th, 2009).

58
- 13844256895
- Dulak, M.; Wesolowski, T. A. Int. J. Quantum Chem. 2005, 101, 543-549.
- (2005) Int. J. Quantum Chem , vol.101 , pp. 543-549
- Dulak, M.¹ Wesolowski, T.A.²

59
- 0038023343
- Baerends, E. J.; Ellis, D.; Roos, P. Chem. Phys. 1973, 2, 41- 51.
- (1973) Chem. Phys , vol.2 , pp. 41-51
- Baerends, E.J.¹ Ellis, D.² Roos, P.³

60
- 36749106524
- Dunlap, B. I.; Connoly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396-3402.
- (1979) J. Chem. Phys , vol.71 , pp. 3396-3402
- Dunlap, B.I.¹ Connoly, J.W.D.² Sabin, J.R.³

61
- 34547244881
- Jacob, C. R.; Beyhan, S. M.; Visscher, L. J. Chem. Phys. 2007, 126, 234116.
- (2007) J. Chem. Phys , vol.126 , pp. 234116
- Jacob, C.R.¹ Beyhan, S.M.² Visscher, L.³

62
- 11644266970
- CT9001784
- Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833-1840. CT9001784
- (1955) J. Chem. Phys , vol.23 , pp. 1833-1840
- Mulliken, R.S.¹

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