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Journal of Chemical Theory and Computation

Volumn 10, Issue 2, 2014, Pages 642-649

Pipek-mezey orbital localization using various partial charge estimates

(2) Lehtola, Susi a Jónsson, Hannes a,b

a AALTO UNIVERSITY (Finland)

b UNIVERSITY OF ICELAND (Iceland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84894108834 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct401016x Document Type: Article

Times cited : (104)

References (55)

1
- 10644250257
- Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864
- (1964) Phys. Rev. , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

2
- 0042113153
- Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133
- (1965) Phys. Rev. , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

3
- 36849137094
- Fukui, K.; Yonezawa, T.; Shingu, H. J. Chem. Phys. 1952, 20, 722
- (1952) J. Chem. Phys. , vol.20 , pp. 722
- Fukui, K.¹ Yonezawa, T.² Shingu, H.³

4
- 0343203493
- Fukui, K.; Yonezawa, T.; Nagata, C. J. Chem. Phys. 1953, 21, 174
- (1953) J. Chem. Phys. , vol.21 , pp. 174
- Fukui, K.¹ Yonezawa, T.² Nagata, C.³

5
- 0001608903
- Fukui, K.; Yonezawa, T.; Nagata, C. Bull. Chem. Soc. Jpn. 1954, 27, 423
- (1954) Bull. Chem. Soc. Jpn. , vol.27 , pp. 423
- Fukui, K.¹ Yonezawa, T.² Nagata, C.³

6
- 50249212855
- Koopmans, T. Physica 1934, 1, 104
- (1934) Physica , vol.1 , pp. 104
- Koopmans, T.¹

7
- 0000058492
- Janak, J. F. Phys. Rev. B 1978, 18, 7165
- (1978) Phys. Rev. B , vol.18 , pp. 7165
- Janak, J.F.¹

8
- 84861541175
- Truhlar, D. G. J. Chem. Educ. 2012, 89, 573
- (2012) J. Chem. Educ. , vol.89 , pp. 573
- Truhlar, D.G.¹

9
- 3042691933
- Foster, J.; Boys, S. Rev. Mod. Phys. 1960, 32, 300
- (1960) Rev. Mod. Phys. , vol.32 , pp. 300
- Foster, J.¹ Boys, S.²

10
- 7544236830
- Edmiston, C.; Ruedenberg, K. Rev. Mod. Phys. 1963, 35, 457
- (1963) Rev. Mod. Phys. , vol.35 , pp. 457
- Edmiston, C.¹ Ruedenberg, K.²

11
- 84871196070
- Høyvik, I.-M.; Jansik, B.; Jørgensen, P. J. Chem. Phys. 2012, 137, 224114
- (2012) J. Chem. Phys. , vol.137 , pp. 224114
- Høyvik, I.-M.¹ Jansik, B.² Jørgensen, P.³

12
- 3142753249
- Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916
- (1989) J. Chem. Phys. , vol.90 , pp. 4916
- Pipek, J.¹ Mezey, P.G.²

13
- 11644266970
- Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833
- (1955) J. Chem. Phys. , vol.23 , pp. 1833
- Mulliken, R.S.¹

14
- 84878114220
- Høyvik, I.-M.; Jansik, B.; Jørgensen, P. J. Comput. Chem. 2013, 34, 1456
- (2013) J. Comput. Chem. , vol.34 , pp. 1456
- Høyvik, I.-M.¹ Jansik, B.² Jørgensen, P.³

15
- 16444378435
- Löwdin, P.-O. J. Chem. Phys. 1950, 18, 365
- (1950) J. Chem. Phys. , vol.18 , pp. 365
- Löwdin, P.-O.¹

16
- 33746614482
- Dunning, T. H. J. Chem. Phys. 1989, 90, 1007
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning, T.H.¹

17
- 4143095330
- Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning, T.H.² Harrison, R.J.³

18
- 0000665686
- Thompson, J. D.; Xidos, J. D.; Sonbuchner, T. M.; Cramer, C. J.; Truhlar, D. G. PhysChemComm 2002, 5, 117
- (2002) PhysChemComm , vol.5 , pp. 117
- Thompson, J.D.¹ Xidos, J.D.² Sonbuchner, T.M.³ Cramer, C.J.⁴ Truhlar, D.G.⁵

19
- 0001553329
- Hirshfeld, F. L. Theor. Chim. Acta 1977, 44, 129
- (1977) Theor. Chim. Acta , vol.44 , pp. 129
- Hirshfeld, F.L.¹

20
- 56749176270
- Lillestolen, T. C.; Wheatley, R. J. Chem. Commun. (Cambridge, U. K.) 2008, 7345, 5909
- (2008) Chem. Commun. (Cambridge, U. K.) , vol.7345 , pp. 5909
- Lillestolen, T.C.¹ Wheatley, R.J.²

21
- 70350444876
- Lillestolen, T. C.; Wheatley, R. J. J. Chem. Phys. 2009, 131, 144101
- (2009) J. Chem. Phys. , vol.131 , pp. 144101
- Lillestolen, T.C.¹ Wheatley, R.J.²

22
- 0004157499
- Oxford University Press: Oxford, U. K.
- Bader, R. F. W. Atoms in Molecules-A Quantum Theory; Oxford University Press: Oxford, U. K., 1990.
- (1990) Atoms in Molecules - A Quantum Theory
- Bader, R.F.W.¹

23
- 0007629370
- Cioslowski, J. J. Math. Chem. 1991, 8, 169
- (1991) J. Math. Chem. , vol.8 , pp. 169
- Cioslowski, J.¹

24
- 33745753520
- Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comput. Mater. Sci. 2006, 36, 354
- (2006) Comput. Mater. Sci. , vol.36 , pp. 354
- Henkelman, G.¹ Arnaldsson, A.² Jónsson, H.³

25
- 65949105091
- Rodríguez, J. I.; Köster, A. M.; Ayers, P. W.; Santos-Valle, A.; Vela, A.; Merino, G. J. Comput. Chem. 2009, 30, 1082
- (2009) J. Comput. Chem. , vol.30 , pp. 1082
- Rodríguez, J.I.¹ Köster, A.M.² Ayers, P.W.³ Santos-Valle, A.⁴ Vela, A.⁵ Merino, G.⁶

26
- 33645325936
- Alcoba, D. R.; Lain, L.; Torre, A.; Bochicchio, R. C. J. Comput. Chem. 2006, 27, 596
- (2006) J. Comput. Chem. , vol.27 , pp. 596
- Alcoba, D.R.¹ Lain, L.² Torre, A.³ Bochicchio, R.C.⁴

27
- 84887852277
- Knizia, G. J. Chem. Theory Comput. 2013, 9, 4834
- (2013) J. Chem. Theory Comput. , vol.9 , pp. 4834
- Knizia, G.¹

28
- 0043049887
- Becke, A. D. J. Chem. Phys. 1988, 88, 2547
- (1988) J. Chem. Phys. , vol.88 , pp. 2547
- Becke, A.D.¹

29
- 84947139439
- Murray, C. W.; Handy, N. C.; Laming, G. J. Mol. Phys. 1993, 78, 997
- (1993) Mol. Phys. , vol.78 , pp. 997
- Murray, C.W.¹ Handy, N.C.² Laming, G.J.³

30
- 4243402296
- Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346
- (1995) J. Chem. Phys. , vol.102 , pp. 346
- Treutler, O.¹ Ahlrichs, R.²

31
- 0001447932
- Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Chem. Phys. Lett. 1993, 209, 506
- (1993) Chem. Phys. Lett. , vol.209 , pp. 506
- Gill, P.M.W.¹ Johnson, B.G.² Pople, J.A.³

32
- 0001735201
- Perez-Jordá, J. M.; Becke, A. D.; San-Fabián, E. J. Chem. Phys. 1994, 100, 6520
- (1994) J. Chem. Phys. , vol.100 , pp. 6520
- Perez-Jordá, J.M.¹ Becke, A.D.² San-Fabián, E.³

33
- 3242727978
- Köster, A. M.; Flores-Moreno, R.; Reveles, J. U. J. Chem. Phys. 2004, 121, 681
- (2004) J. Chem. Phys. , vol.121 , pp. 681
- Köster, A.M.¹ Flores-Moreno, R.² Reveles, J.U.³

34
- 0001590145
- Krack, M.; Köster, A. M. J. Chem. Phys. 1998, 108, 3226
- (1998) J. Chem. Phys. , vol.108 , pp. 3226
- Krack, M.¹ Köster, A.M.²

35
- 1642575312
- Mayer, I.; Salvador, P. Chem. Phys. Lett. 2004, 383, 368
- (2004) Chem. Phys. Lett. , vol.383 , pp. 368
- Mayer, I.¹ Salvador, P.²

36
- 33745416069
- Francisco, E.; Pendás, A. M.; Blanco, M. A. J. Chem. Theory Comput. 2006, 2, 90
- (2006) J. Chem. Theory Comput. , vol.2 , pp. 90
- Francisco, E.¹ Pendás, A.M.² Blanco, M.A.³

37
- 33845876604
- Matito, E.; Solà, M.; Salvador, P.; Duran, M. Faraday Discuss. 2007, 135, 325
- (2007) Faraday Discuss. , vol.135 , pp. 325
- Matito, E.¹ Solà, M.² Salvador, P.³ Duran, M.⁴

38
- 79957607057
- Jansík, B.; Høst, S.; Kristensen, K.; Jøgensen, P. J. Chem. Phys. 2011, 134, 194104
- (2011) J. Chem. Phys. , vol.134 , pp. 194104
- Jansík, B.¹ Høst, S.² Kristensen, K.³ Jøgensen, P.⁴

39
- 0007899114
- Leonard, J. M.; Luken, W. L. Theor. Chem. Acc. 1982, 62, 107
- (1982) Theor. Chem. Acc. , vol.62 , pp. 107
- Leonard, J.M.¹ Luken, W.L.²

40
- 40749116008
- Abrudan, T. E.; Eriksson, J.; Koivunen, V. IEEE Trans Signal Process. 2008, 56, 1134
- (2008) IEEE Trans Signal Process. , vol.56 , pp. 1134
- Abrudan, T.E.¹ Eriksson, J.² Koivunen, V.³

41
- 84894129400
- Abrudan, T.; Eriksson, J.; Koivunen, V. Signal Process. 2009, 89-1704
- (2009) Signal Process. , pp. 89-1704
- Abrudan, T.¹ Eriksson, J.² Koivunen, V.³

42
- 84890485336
- Lehtola, S.; Jónsson, H. J. Chem. Theory Comput. 2013, 9, 5365
- (2013) J. Chem. Theory Comput. , vol.9 , pp. 5365
- Lehtola, S.¹ Jónsson, H.²

43
- 84861796990
- Lehtola, J.; Hakala, M.; Sakko, A.; Hämäläinen, K. J. Comput. Chem. 2012, 33, 1572
- (2012) J. Comput. Chem. , vol.33 , pp. 1572
- Lehtola, J.¹ Hakala, M.² Sakko, A.³ Hämäläinen, K.⁴

44
- 84894115381
- ERKALE - HF/DFT from Hel.
- Lehtola, S. ERKALE-HF/DFT from Hel. 2013. http://erkale.googlecode.com.
- (2013)
- Lehtola, S.¹

45
- 36849104603
- Raffenetti, R. C J. Chem. Phys. 1973, 58, 4452
- (1973) J. Chem. Phys. , vol.58 , pp. 4452
- Raffenetti, R.C.¹

46
- 84873602957
- Lehtola, S.; Manninen, P.; Hakala, M.; Hämäläinen, K. J. Chem. Phys. 2013, 138, 044109
- (2013) J. Chem. Phys. , vol.138 , pp. 044109
- Lehtola, S.¹ Manninen, P.² Hakala, M.³ Hämäläinen, K.⁴

47
- 0030602764
- Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. Chem. Phys. Lett. 1996, 257, 213
- (1996) Chem. Phys. Lett. , vol.257 , pp. 213
- Stratmann, R.E.¹ Scuseria, G.E.² Frisch, M.J.³

48
- 84986513563
- Cox, S. R.; Williams, D. E. J. Comput. Chem. 1981, 2, 304
- (1981) J. Comput. Chem. , vol.2 , pp. 304
- Cox, S.R.¹ Williams, D.E.²

49
- 0001118681
- Bickelhaupt, F. M.; van Eikema Hommes, N. J. R.; Fonseca Guerra, C.; Baerends, E. J. Organometallics 1996, 15, 2923
- (1996) Organometallics , vol.15 , pp. 2923
- Bickelhaupt, F.M.¹ Van Eikema Hommes, N.J.R.² Fonseca Guerra, C.³ Baerends, E.J.⁴

50
- 0346341238
- Guerra, C. F.; Handgraaf, J.-W.; Baerends, E. J.; Bickelhaupt, F. M. J. Comput. Chem. 2004, 25, 189
- (2004) J. Comput. Chem. , vol.25 , pp. 189
- Guerra, C.F.¹ Handgraaf, J.-W.² Baerends, E.J.³ Bickelhaupt, F.M.⁴

51
- 34247193113
- Bultinck, P.; Van Alsenoy, C.; Ayers, P. W.; Carbó-Dorca, R. J. Chem. Phys. 2007, 126, 144111
- (2007) J. Chem. Phys. , vol.126 , pp. 144111
- Bultinck, P.¹ Van Alsenoy, C.² Ayers, P.W.³ Carbó-Dorca, R.⁴

52
- 34547602661
- Bultinck, P.; Ayers, P. W.; Fias, S.; Tiels, K.; Van Alsenoy, C. Chem. Phys. Lett. 2007, 444, 205
- (2007) Chem. Phys. Lett. , vol.444 , pp. 205
- Bultinck, P.¹ Ayers, P.W.² Fias, S.³ Tiels, K.⁴ Van Alsenoy, C.⁵

53
- 84877763093
- Verstraelen, T.; Ayers, P. W.; Van Speybroeck, V.; Waroquier, M. J. Chem. Theory Comput. 2013, 9, 2221
- (2013) J. Chem. Theory Comput. , vol.9 , pp. 2221
- Verstraelen, T.¹ Ayers, P.W.² Van Speybroeck, V.³ Waroquier, M.⁴

54
- 84894166387
- Jmol: an open-source Java viewer for chemical structures in 3D.
- Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org.

55
- 84894137427
- Private communication.
- Knizia, G. Private communication.
- Knizia, G.¹

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