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Volumn 11, Issue 46, 2009, Pages 10964-10972

Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

(3) Shahi, Abdul Rehaman Moughal a Cramer, Christopher J b Gagliardi, Laura a,b

a UNIVERSITY OF GENEVA (Switzerland)

b University of Minnesota (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70549098176 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/b912607d Document Type: Article

Times cited : (43)

References (74)

1
- 36849143202
- S. A. Jenekhe Nature 1986 322 345 347
- (1986) Nature , vol.322 , pp. 345-347
- Jenekhe, S.A.¹

2
- 0037192296
- J. Ma S. H. Li Y. S. Jiang Macromolecules 2002 35 1109 1115
- (2002) Macromolecules , vol.35 , pp. 1109-1115
- Ma, J.¹ Li, S.H.² Jiang, Y.S.³

3
- 0002900167
- F. Diederich and L. Gobbi, in Carbon Rich Compounds II, 1999, vol. 201, pp. 43-79
- (1999) Carbon Rich Compounds II , pp. 43-79
- Diederich, F.¹ Gobbi, L.²

4
- 0000014041
- L. Lou P. Nordlander Phys. Rev. B: Condens. Matter Mater. Phys. 1996 54 16659 16662
- (1996) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.54 , pp. 16659-16662
- Lou, L.¹ Nordlander, P.²

5
- 4244197929
- N. D. Lang P. Avouris Phys. Rev. Lett. 1998 81 3515 3518
- (1998) Phys. Rev. Lett. , vol.81 , pp. 3515-3518
- Lang, N.D.¹ Avouris, P.²

6
- 70549106120
- D. K. James and J. M. Tour, in Molecular Wires: From Design to Properties, 2005, vol. 257
- (2005) Molecular Wires: From Design to Properties , vol.257
- James, D.K.¹ Tour, J.M.²

7
- 0038281253
- N. Robertson C. A. McGowan Chem. Soc. Rev. 2003 32 96 103
- (2003) Chem. Soc. Rev. , vol.32 , pp. 96-103
- Robertson, N.¹ McGowan, C.A.²

8
- 57549089088
- C. S. Andersen K. V. Gothelf Org. Biomol. Chem. 2009 7 58 60
- (2009) Org. Biomol. Chem. , vol.7 , pp. 58-60
- Andersen, C.S.¹ Gothelf, K.V.²

9
- 0004011208
- ed., J. L. Bredas, V. M. Geskin, D. A. das Santos, D. Beljonne and J. Cornil, Kluwer Academic, Boston
- Atomic and Molecular Wires, ed., J. L. Bredas, V. M. Geskin, D. A. das Santos, D. Beljonne, and, J. Cornil, Kluwer Academic, Boston, 1997
- (1997) Atomic and Molecular Wires

10
- 0021093572
- J. L. Bredas R. Silbey D. S. Boudreaux R. R. Chance J. Am. Chem. Soc. 1983 105 6555 6559
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 6555-6559
- Bredas, J.L.¹ Silbey, R.² Boudreaux, D.S.³ Chance, R.R.⁴

11
- 0032132094
- U. Salzner J. B. Lagowski P. G. Pickup R. A. Poirier Synth. Met. 1998 96 177 189
- (1998) Synth. Met. , vol.96 , pp. 177-189
- Salzner, U.¹ Lagowski, J.B.² Pickup, P.G.³ Poirier, R.A.⁴

12
- 34247541775
- H. Ding J. P. Maier J. Phys. Conf. Ser. 2007 61 252
- (2007) J. Phys. Conf. Ser. , vol.61 , pp. 252
- Ding, H.¹ Maier, J.P.²

13
- 0037677412
- R. Zahradnik L. Sroubkova Helv. Chim. Acta 2003 86 979 1000
- (2003) Helv. Chim. Acta , vol.86 , pp. 979-1000
- Zahradnik, R.¹ Sroubkova, L.²

14
- 0033115647
- M. A. Reed Proc. IEEE 1999 87 652 658
- (1999) Proc. IEEE , vol.87 , pp. 652-658
- Reed, M.A.¹

15
- 0003763660
- Academic Press, San Diego
- C. Weisbuch and B. Vinter, Quantum Semiconductor Structures, Academic Press, San Diego, 1991
- (1991) Quantum Semiconductor Structures
- Weisbuch, C.¹ Vinter, B.²

16
- 36448998619
- K. Andersson P.-Å. Malmqvist B. O. Roos J. Chem. Phys. 1992 96 1218 1226
- (1992) J. Chem. Phys. , vol.96 , pp. 1218-1226
- Andersson, K.¹ Malmqvist P., -Å.² Roos, B.O.³

17
- 34249729943
- L. Gagliardi B. O. Roos Chem. Soc. Rev. 2007 36 893 903
- (2007) Chem. Soc. Rev. , vol.36 , pp. 893-903
- Gagliardi, L.¹ Roos, B.O.²

18
- 0037870664
- L. Gagliardi J. Am. Chem. Soc. 2003 125 7504 7505
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 7504-7505
- Gagliardi, L.¹

19
- 33748367257
- L. Gagliardi Theor. Chem. Acc. 2006 116 307 315
- (2006) Theor. Chem. Acc. , vol.116 , pp. 307-315
- Gagliardi, L.¹

20
- 61649127597
- M. Brynda L. Gagliardi B. O. Roos Chem. Phys. Lett. 2009 471 1 10
- (2009) Chem. Phys. Lett. , vol.471 , pp. 1-10
- Brynda, M.¹ Gagliardi, L.² Roos, B.O.³

21
- 64349086792
- I. Infante L. Gagliardi X. F. Wang L. Andrews J. Phys. Chem. A 2009 113 2446 2455
- (2009) J. Phys. Chem. A , vol.113 , pp. 2446-2455
- Infante, I.¹ Gagliardi, L.² Wang, X.F.³ Andrews, L.⁴

22
- 33846010188
- B. O. Roos P. A. Malmqvist L. Gagliardi J. Am. Chem. Soc. 2006 128 17000 17006
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 17000-17006
- Roos, B.O.¹ Malmqvist, P.A.² Gagliardi, L.³

23
- 31644449788
- B. O. Roos L. Gagliardi Inorg. Chem. 2006 45 803 807
- (2006) Inorg. Chem. , vol.45 , pp. 803-807
- Roos, B.O.¹ Gagliardi, L.²

24
- 42149122621
- G. La Macchia L. Gagliardi P. P. Power M. Brynda J. Am. Chem. Soc. 2008 130 5104 5114
- (2008) J. Am. Chem. Soc. , vol.130 , pp. 5104-5114
- La MacChia, G.¹ Gagliardi, L.² Power, P.P.³ Brynda, M.⁴

25
- 33749077151
- G. La Macchia M. Brynda L. Gagliardi Angew. Chem., Int. Ed. 2006 45 6210 6213
- (2006) Angew. Chem., Int. Ed. , vol.45 , pp. 6210-6213
- La MacChia, G.¹ Brynda, M.² Gagliardi, L.³

26
- 35148825478
- J. Hachmann J. J. Dorando M. Aviles G. K. L. Chan J. Chem. Phys. 2007 127 134309
- (2007) J. Chem. Phys. , vol.127 , pp. 134309
- Hachmann, J.¹ Dorando, J.J.² Aviles, M.³ Chan, G.K.L.⁴

27
- 38049174832
- K. H. Marti I. M. Ondik G. Moritz M. Reiher J. Chem. Phys. 2008 128 014104
- (2008) J. Chem. Phys. , vol.128 , pp. 014104
- Marti, K.H.¹ Ondik, I.M.² Moritz, G.³ Reiher, M.⁴

28
- 67249164552
- L. Greenman D. A. Mazziotti J. Chem. Phys. 2009 130 184101
- (2009) J. Chem. Phys. , vol.130 , pp. 184101
- Greenman, L.¹ Mazziotti, D.A.²

29
- 44649111460
- P. A. Malmqvist K. Pierloot A. R. Moughal Shahi C. J. Cramer L. Gagliardi J. Chem. Phys. 2008 128 204109
- (2008) J. Chem. Phys. , vol.128 , pp. 204109
- Malmqvist, P.A.¹ Pierloot, K.² Moughal, S.R.A.³ Cramer, C.J.⁴ Gagliardi, L.⁵

30
- 65149103146
- E. Neuscamman T. Yanai G. K. L. Chan J. Chem. Phys. 2009 130 169901
- (2009) J. Chem. Phys. , vol.130 , pp. 169901
- Neuscamman, E.¹ Yanai, T.² Chan, G.K.L.³

31
- 44949237042
- G. K. L. Chan Phys. Chem. Chem. Phys. 2008 10 3454 3459
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 3454-3459
- Chan, G.K.L.¹

32
- 67649095987
- T. Yanai Y. Kurashige D. Ghosh G. K. L. Chan Int. J. Quantum Chem. 2009 109 2178 2190
- (2009) Int. J. Quantum Chem. , vol.109 , pp. 2178-2190
- Yanai, T.¹ Kurashige, Y.² Ghosh, D.³ Chan, G.K.L.⁴

33
- 0032095334
- D. A. Mazziotti Phys. Rev. A: At., Mol., Opt. Phys. 1998 57 4219 4234
- (1998) Phys. Rev. A: At., Mol., Opt. Phys. , vol.57 , pp. 4219-4234
- Mazziotti, D.A.¹

34
- 70549106546
- 10.1021/ct00282m, in press
- S. M. Huber A. R. Moughal Shahi F. Aquilante C. J. Cramer L. Gagliardi J. Chem. Theory Comput. 2009 10.1021/ct00282m
- (2009) J. Chem. Theory Comput.
- Huber, S.M.¹ Moughal Shahi, A.R.² Aquilante, F.³ Cramer, C.J.⁴ Gagliardi, L.⁵

35
- 4243943295
- J. P. Perdew K. Burke M. Ernzerhof 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

36
- 26444474547
- D. E. Woon T. H. Dunning J. Chem. Phys. 1994 100 2975 2988
- (1994) J. Chem. Phys. , vol.100 , pp. 2975-2988
- Woon, D.E.¹ Dunning, T.H.²

37
- 4243539377
- R. Ahlrichs M. Bar M. Haser H. Horn C. Kolmel Chem. Phys. Lett. 1989 162 165 169
- (1989) Chem. Phys. Lett. , vol.162 , pp. 165-169
- Ahlrichs, R.¹ Bar, M.² Haser, M.³ Horn, H.⁴ Kolmel, C.⁵

38
- 0042106817
- P. O. Widmark P. A. Malmqvist B. O. Roos Theor. Chim. Acta 1990 77 291 306
- (1990) Theor. Chim. Acta , vol.77 , pp. 291-306
- Widmark, P.O.¹ Malmqvist, P.A.² Roos, B.O.³

39
- 0141991885
- G. Karlström R. Lindh P.-Å. Malmqvist B. O. Roos U. Ryde V. Veryazov P.-O. Widmark M. Cossi B. Schimmelpfennig P. Neogrady L. Seijo Comput. Mater. Sci. 2003 28 222 239
- (2003) Comput. Mater. Sci. , vol.28 , pp. 222-239
- Karlström, G.¹ Lindh, R.² Malmqvist P., -Å.³ Roos, B.O.⁴ Ryde, U.⁵ Veryazov, V.⁶ Widmark, P.-O.⁷ Cossi, M.⁸ Schimmelpfennig, B.⁹ Neogrady, P.¹⁰ Seijo, L.¹¹

40
- 8344289249
- G. Ghigo B. O. Roos P. A. Malmqvist Chem. Phys. Lett. 2004 396 142 149
- (2004) Chem. Phys. Lett. , vol.396 , pp. 142-149
- Ghigo, G.¹ Roos, B.O.² Malmqvist, P.A.³

41
- 47349098168
- F. Aquilante P.-A. Malmqvist T. B. Pedersen A. Ghosh B. O. Roos J. Chem. Theory Comput. 2008 4 694 702
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 694-702
- Aquilante, F.¹ Malmqvist, P.-A.² Pedersen, T.B.³ Ghosh, A.⁴ Roos, B.O.⁵

42
- 34249036762
- F. Aquilante T. B. Pedersen R. Lindh J. Chem. Phys. 2007 126 194106 194111
- (2007) J. Chem. Phys. , vol.126 , pp. 194106-194111
- Aquilante, F.¹ Pedersen, T.B.² Lindh, R.³

43
- 33750712378
- F. Aquilante T. B. Pedersen A. S. de Meras H. Koch J. Chem. Phys. 2006 125 174101 174107
- (2006) J. Chem. Phys. , vol.125 , pp. 174101-174107
- Aquilante, F.¹ Pedersen, T.B.² De Meras, A.S.³ Koch, H.⁴

44
- 7644231583
- M. S. Deleuze J. Phys. Chem. A 2004 108 9244
- (2004) J. Phys. Chem. A , vol.108 , pp. 9244
- Deleuze, M.S.¹

45
- 0037156120
- M. S. Deleuze J. Chem. Phys. 2002 116 7012
- (2002) J. Chem. Phys. , vol.116 , pp. 7012
- Deleuze, M.S.¹

46
- 0035474226
- M. S. Deleuze A. B. Trofimov L. S. Cederbaum J. Chem. Phys. 2001 115 5859 5882
- (2001) J. Chem. Phys. , vol.115 , pp. 5859-5882
- Deleuze, M.S.¹ Trofimov, A.B.² Cederbaum, L.S.³

47
- 0000454360
- J. V. Ortiz J. Chem. Phys. 1998 108 1008 1014
- (1998) J. Chem. Phys. , vol.108 , pp. 1008-1014
- Ortiz, J.V.¹

48
- 70549088077
- T. Ida J. V. Ortiz J. Chem. Phys. 2008 129 11
- (2008) J. Chem. Phys. , vol.129 , pp. 11
- Ida, T.¹ Ortiz, J.V.²

49
- 0004033856
- Halsted Press, New York
- K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki and S. Iwata, Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules, Halsted Press, New York, 1981
- (1981) Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules
- Kimura, K.¹ Katsumata, S.² Achiba, Y.³ Yamazaki, T.⁴ Iwata, S.⁵

50
- 3342982105
- R. J. Cave E. R. Davidson J. Phys. Chem. 1988 92 2173 2177
- (1988) J. Phys. Chem. , vol.92 , pp. 2173-2177
- Cave, R.J.¹ Davidson, E.R.²

51
- 0011632270
- R. J. Cave E. R. Davidson J. Phys. Chem. 1988 92 614 620
- (1988) J. Phys. Chem. , vol.92 , pp. 614-620
- Cave, R.J.¹ Davidson, E.R.²

52
- 0002638659
- T. Hayaishi S. Iwata M. Sasanuma E. Ishiguro Y. Morioka Y. Iida M. Nakamura J. Phys. B: At. Mol. Phys. 1982 15 79 92
- (1982) J. Phys. B: At. Mol. Phys. , vol.15 , pp. 79-92
- Hayaishi, T.¹ Iwata, S.² Sasanuma, M.³ Ishiguro, E.⁴ Morioka, Y.⁵ Iida, Y.⁶ Nakamura, M.⁷

53
- 0001998551
- S. G. Lias J. E. Bartmess J. F. Liebman J. L. Holmes R. D. Levin W. G. Mallard J. Phys. Chem. Ref. Data 1988 17 1 861
- (1988) J. Phys. Chem. Ref. Data , vol.17 , pp. 1-861
- Lias, S.G.¹ Bartmess, J.E.² Liebman, J.F.³ Holmes, J.L.⁴ Levin, R.D.⁵ Mallard, W.G.⁶

54
- 0037949726
- F. Brogli E. Heilbronner V. Hornung E. Kloster-Jensen Helv. Chim. Acta 1973 56 2171
- (1973) Helv. Chim. Acta , vol.56 , pp. 2171
- Brogli, F.¹ Heilbronner, E.² Hornung, V.³ Kloster-Jensen, E.⁴

55
- 36549100601
- L. A. Chewter M. Sander K. Mullerdethlefs E. W. Schlag J. Chem. Phys. 1987 86 4737 4744
- (1987) J. Chem. Phys. , vol.86 , pp. 4737-4744
- Chewter, L.A.¹ Sander, M.² Mullerdethlefs, K.³ Schlag, E.W.⁴

56
- 8344270070
- X. C. Cai M. Sakamoto M. Hara S. Tojo K. Kawai M. Endo M. Fujitsuka T. Majima J. Phys. Chem. A 2004 108 9361 9364
- (2004) J. Phys. Chem. A , vol.108 , pp. 9361-9364
- Cai, X.C.¹ Sakamoto, M.² Hara, M.³ Tojo, S.⁴ Kawai, K.⁵ Endo, M.⁶ Fujitsuka, M.⁷ Majima, T.⁸

57
- 0000119421
- J. Olsen O. Christiansen H. Koch P. Jorgensen J. Chem. Phys. 1996 105 5082 5090
- (1996) J. Chem. Phys. , vol.105 , pp. 5082-5090
- Olsen, J.¹ Christiansen, O.² Koch, H.³ Jorgensen, P.⁴

58
- 16144366604
- O. Christiansen J. Olsen P. Jorgensen H. Koch P. A. Malmqvist Chem. Phys. Lett. 1996 261 369 378
- (1996) Chem. Phys. Lett. , vol.261 , pp. 369-378
- Christiansen, O.¹ Olsen, J.² Jorgensen, P.³ Koch, H.⁴ Malmqvist, P.A.⁵

59
- 0000636141
- K. Nakayama H. Nakano K. Hirao Int. J. Quantum Chem. 1998 66 157 175
- (1998) Int. J. Quantum Chem. , vol.66 , pp. 157-175
- Nakayama, K.¹ Nakano, H.² Hirao, K.³

60
- 0004705927
- L. Serrano-Andrés M. Merchán I. Nebot-Gil R. Lindh B. O. Roos J. Chem. Phys. 1993 98 3151 3162
- (1993) J. Chem. Phys. , vol.98 , pp. 3151-3162
- Serrano-Andrés, L.¹ Merchán, M.² Nebot-Gil, I.³ Lindh, R.⁴ Roos, B.O.⁵

61
- 2642540282
- A. J. Merer R. S. Mulliken Chem. Rev. 1969 69 639
- (1969) Chem. Rev. , vol.69 , pp. 639
- Merer, A.J.¹ Mulliken, R.S.²

62
- 0000298587
- O. A. Mosher W. M. Flicker A. Kuppermann J. Chem. Phys. 1973 59 6502
- (1973) J. Chem. Phys. , vol.59 , pp. 6502
- Mosher, O.A.¹ Flicker, W.M.² Kuppermann, A.³

63
- 0000469415
- W. M. Flicker O. A. Mosher A. Kuppermann Chem. Phys. Lett. 1977 45 492 497
- (1977) Chem. Phys. Lett. , vol.45 , pp. 492-497
- Flicker, W.M.¹ Mosher, O.A.² Kuppermann, A.³

64
- 36749120505
- R. M. Gavin C. Weisman J. K. McVey S. A. Rice J. Chem. Phys. 1978 68 522 529
- (1978) J. Chem. Phys. , vol.68 , pp. 522-529
- Gavin, R.M.¹ Weisman, C.² McVey, J.K.³ Rice, S.A.⁴

65
- 0003792006
- Verlag Chemie, Weinheim
- W. Kutzelnigg, in Einfuhrung in die Theoretische Chemie, Verlag Chemie, Weinheim, 1978
- (1978) Einfuhrung in Die Theoretische Chemie
- Kutzelnigg, W.¹

66
- 84952278572
- E. Kloster-Jensen H. J. Haink H. Christen Helv. Chim. Acta 1974 57 1731
- (1974) Helv. Chim. Acta , vol.57 , pp. 1731
- Kloster-Jensen, E.¹ Haink, H.J.² Christen, H.³

67
- 0001244456
- A. Hiraya K. Shobatake J. Chem. Phys. 1991 94 7700 7706
- (1991) J. Chem. Phys. , vol.94 , pp. 7700-7706
- Hiraya, A.¹ Shobatake, K.²

68
- 12944331464
- A. F. Diaz J. Crowley J. Bargon G. P. Gardini J. B. Torrance J. Electroanal. Chem. 1981 121 355 361
- (1981) J. Electroanal. Chem. , vol.121 , pp. 355-361
- Diaz, A.F.¹ Crowley, J.² Bargon, J.³ Gardini, G.P.⁴ Torrance, J.B.⁵

69
- 11044223460
- C. Petrongolo R. J. Buenker S. D. Peyerimhoff J. Chem. Phys. 1982 76 3655 3667
- (1982) J. Chem. Phys. , vol.76 , pp. 3655-3667
- Petrongolo, C.¹ Buenker, R.J.² Peyerimhoff, S.D.³

70
- 36749115793
- L. E. McMurchie E. R. Davidson J. Chem. Phys. 1977 66 2959 2971
- (1977) J. Chem. Phys. , vol.66 , pp. 2959-2971
- McMurchie, L.E.¹ Davidson, E.R.²

71
- 84990642345
- R. Lindh B. O. Roos Int. J. Quantum Chem. 1989 35 813 825
- (1989) Int. J. Quantum Chem. , vol.35 , pp. 813-825
- Lindh, R.¹ Roos, B.O.²

72
- 0032557323
- J. Finley P. A. Malmqvist B. O. Roos L. Serrano-Andres Chem. Phys. Lett. 1998 288 299 306
- (1998) Chem. Phys. Lett. , vol.288 , pp. 299-306
- Finley, J.¹ Malmqvist, P.A.² Roos, B.O.³ Serrano-Andres, L.⁴

73
- 0001765905
- M. Rubio M. Merchan E. Orti B. O. Roos Chem. Phys. Lett. 1995 234 373 381
- (1995) Chem. Phys. Lett. , vol.234 , pp. 373-381
- Rubio, M.¹ Merchan, M.² Orti, E.³ Roos, B.O.⁴

74
- 46749147613
- E. N. Brothers A. F. Izmaylov J. O. Normand V. Barone G. E. Scuseria J. Chem. Phys. 2008 129 011102
- (2008) J. Chem. Phys. , vol.129 , pp. 011102
- Brothers, E.N.¹ Izmaylov, A.F.² Normand, J.O.³ Barone, V.⁴ Scuseria, G.E.⁵

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