SCOPUS 정보 검색 플랫폼

Journal of Chemical Theory and Computation

Volumn 1, Issue 5, 2005, Pages 862-876

A resolution-of-the-identity implementation of the local triatomics-in-molecules model for second-order Møller-Plesset perturbation theory with application to alanine tetrapeptide conformational energies

(3) Distasio Jr , Robert A a Jung, Yousung a Head Gordon, Martin a

a UNIVERSITY OF CALIFORNIA (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33746541851 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct050126s Document Type: Article

Times cited : (91)

References (56)

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

2
- 0030218597
- Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974-12980.
- (1996) J. Phys. Chem. , vol.100 , pp. 12974-12980
- Kohn, W.¹ Becke, A.D.² Parr, R.G.³

3
- 0003838469
- Wiley-VCH: New York
- Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: New York, 2000.
- (2000) A Chemist's Guide to Density Functional Theory
- Koch, W.¹ Holthausen, M.C.²

4
- 37549004997
- Kristyan, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175-180.
- (1994) Chem. Phys. Lett. , vol.229 , pp. 175-180
- Kristyan, S.¹ Pulay, P.²

5
- 2942583138
- Jung, Y.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2004, 6, 2008-2011.
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 2008-2011
- Jung, Y.¹ Head-Gordon, M.²

6
- 0001847037
- Johnson, B. G.; Gonzales, C. A.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994, 221, 100-108.
- (1994) Chem. Phys. Lett. , vol.221 , pp. 100-108
- Johnson, B.G.¹ Gonzales, C.A.² Gill, P.M.W.³ Pople, J.A.⁴

7
- 26144450583
- Perdew, J. P.; Zunger, A. Phys. Rev. B: Condens. Matter 1981, 23, 5048-5079.
- (1981) Phys. Rev. B: Condens. Matter. , vol.23 , pp. 5048-5079
- Perdew, J.P.¹ Zunger, A.²

8
- 0033731344
- Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811-4815.
- (2000) J. Phys. Chem. A , vol.104 , pp. 4811-4815
- Lynch, B.J.¹ Fast, P.L.² Harris, M.³ Truhlar, D.G.⁴

9
- 6944251055
- Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622.
- (1934) Phys. Rev. , vol.46 , pp. 618-622
- Møller, C.¹ Plesset, M.S.²

10
- 84986444438
- Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, S10, 1-19.
- (1976) Int. J. Quantum. Chem. , vol.S10 , pp. 1-19
- Pople, J.A.¹ Binkley, J.S.² Seeger, R.³

11
- 77958481487
- For example, see Tables 8-4 of ref 3 and references therein
- For example, see Tables 8-4 of ref 3 and references therein.

12
- 0030219351
- Head-Gordon, M. J. Phys. Chem. 1996, 100, 13213-13225.
- (1996) J. Phys. Chem. , vol.100 , pp. 13213-13225
- Head-Gordon, M.¹

13
- 0000724478
- Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. J. Chem. Phys. 1997, 106, 9639-9646.
- (1997) J. Chem. Phys. , vol.106 , pp. 9639-9646
- Helgaker, T.¹ Klopper, W.² Koch, H.³ Noga, J.⁴

14
- 0035950812
- Byrd, E. F. C.; Sherrill, C. D.; Head-Gordon, M. J. Phys. Chem. A 2001, 105, 9736-9747.
- (2001) J. Phys. Chem. A , vol.105 , pp. 9736-9747
- Byrd, E.F.C.¹ Sherrill, C.D.² Head-Gordon, M.³

15
- 0001619261
- Helgaker, T.; Gauss, J.; Jorgensen, P.; Olsen, J. J. Chem. Phys. 1997, 106, 6430-6440.
- (1997) J. Chem. Phys. , vol.106 , pp. 6430-6440
- Helgaker, T.¹ Gauss, J.² Jorgensen, P.³ Olsen, J.⁴

16
- 20344381993
- Feyereisen, M.; Fitzgerald, G.; Komornicki, A. Chem. Phys. Lett. 1993, 208, 359-363.
- (1993) Chem. Phys. Lett. , vol.208 , pp. 359-363
- Feyereisen, M.¹ Fitzgerald, G.² Komornicki, A.³

17
- 0040759177
- Weigend, F.; Haser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143-152.
- (1998) Chem. Phys. Lett. , vol.294 , pp. 143-152
- Weigend, F.¹ Haser, M.² Patzelt, H.³ Ahlrichs, R.⁴

18
- 28044441159
- Friesner, R. A.; Murphy, R. B.; Beachy, M. D.; Ringnalda, M. N.; Pollard, W. T.; Dunietz, B. D.; Cao, Y. X. J. Phys. Chem. A 1999, 103, 1913-1928.
- (1999) J. Phys. Chem. A , vol.103 , pp. 1913-1928
- Friesner, R.A.¹ Murphy, R.B.² Beachy, M.D.³ Ringnalda, M.N.⁴ Pollard, W.T.⁵ Dunietz, B.D.⁶ Cao, Y.X.⁷

19
- 0001330609
- Pulay, P.; Saebø, S.; Wolinski, K. Chem. Phys. Lett. 2001, 344, 543-552.
- (2001) Chem. Phys. Lett. , vol.344 , pp. 543-552
- Pulay, P.¹ Saebø, S.² Wolinski, K.³

20
- 0000277432
- Ayala, P. Y.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 3660-3671.
- (1999) J. Chem. Phys. , vol.110 , pp. 3660-3671
- Ayala, P.Y.¹ Scuseria, G.E.²

21
- 0035581275
- Ayala, P. Y.; Kudin, K. N.; Scuseria, G. E. J. Chem. Phys. 2001, 115, 9698-9707.
- (2001) J. Chem. Phys. , vol.115 , pp. 9698-9707
- Ayala, P.Y.¹ Kudin, K.N.² Scuseria, G.E.³

22
- 0343698315
- Saebø, S.; Pulay, P. Annu. Rev. Phys. Chem. 1993, 44, 213-236.
- (1993) Annu. Rev. Phys. Chem. , vol.44 , pp. 213-236
- Saebø, S.¹ Pulay, P.²

23
- 0346498124
- Schütz, M.; Hetzer, G.; Werner, H. J. J. Chem. Phys. 1999, 111, 5691-5705.
- (1999) J. Chem. Phys. , vol.111 , pp. 5691-5705
- Schütz, M.¹ Hetzer, G.² Werner, H.J.³

24
- 0000216571
- Lee, M. S.; Maslen, P. E.; Head-Gordon, M. J. Chem. Phys. 2000, 112, 3592-3601.
- (2000) J. Chem. Phys. , vol.112 , pp. 3592-3601
- Lee, M.S.¹ Maslen, P.E.² Head-Gordon, M.³

25
- 22944482235
- Subotnik, J. E.; Head-Gordon, M. J. Chem. Phys. 2005, 122, 034109-1-034109-9.
- (2005) J. Chem. Phys. , vol.122 , pp. 0341091-0341099
- Subotnik, J.E.¹ Head-Gordon, M.²

26
- 10844228090
- Jung, Y.; Lochan, R. C.; Dutoi, A. D.; Head-Gordon, M. J. Chem. Phys. 2004, 121, 9793-9802.
- (2004) J. Chem. Phys. , vol.121 , pp. 9793-9802
- Jung, Y.¹ Lochan, R.C.² Dutoi, A.D.³ Head-Gordon, M.⁴

27
- 77958505467
- in press
- Lochan, R. C.; Jung, Y.; Head-Gordon, M. J. Phys. Chem. A 2005, in press.
- (2005) J. Phys. Chem. A
- Lochan, R.C.¹ Jung, Y.² Head-Gordon, M.³

28
- 0038617502
- Grimme, S. J. Chem. Phys. 2003, 118, 9095-9102.
- (2003) J. Chem. Phys. , vol.118 , pp. 9095-9102
- Grimme, S.¹

29
- 0346498124
- Schütz, M.; Hetzer, G.; Werner, H. J. J. Chem. Phys. 1999, 111, 5691-5705.
- (1999) J. Chem. Phys. , vol.111 , pp. 5691-5705
- Schütz, M.¹ Hetzer, G.² Werner, H.J.³

30
- 0034510366
- Hetzer, G.; Schutz, M.; Stoll, H.; Werner, H. J. J. Chem. Phys. 2000, 113, 9443-9455.
- (2000) J. Chem. Phys. , vol.113 , pp. 9443-9455
- Hetzer, G.¹ Schutz, M.² Stoll, H.³ Werner, H.J.⁴

31
- 0037576213
- Schütz, M. J. Chem. Phys. 2000, 113, 9986-10001.
- (2000) J. Chem. Phys. , vol.113 , pp. 9986-10001
- Schütz, M.¹

32
- 0037618360
- Schütz, M.; Werner, H. J. J. Chem. Phys. 2001, 114, 661-681.
- (2001) J. Chem. Phys. , vol.114 , pp. 661-681
- Schütz, M.¹ Werner, H.J.²

33
- 0038137433
- Werner, H. J.; Manby, F. R.; Knowles, P. J. J. Chem. Phys. 2003, 118, 8149-8160.
- (2003) J. Chem. Phys. , vol.118 , pp. 8149-8160
- Werner, H.J.¹ Manby, F.R.² Knowles, P.J.³

34
- 3242693466
- Schütz, M.; Werner, H. J.; Lindh, R.; Manby, F. R. J. Chem. Phys. 2004, 121, 737-750.
- (2004) J. Chem. Phys. , vol.121 , pp. 737-750
- Schütz, M.¹ Werner, H.J.² Lindh, R.³ Manby, F.R.⁴

35
- 0032579071
- Maslen, P. E.; Head-Gordon, M. Chem. Phys. Lett. 1998, 283, 102-108.
- (1998) Chem. Phys. Lett. , vol.283 , pp. 102-108
- Maslen, P.E.¹ Head-Gordon, M.²

36
- 0000075382
- Maslen, P. E.; Head-Gordon, M. J. Chem. Phys. 1998, 109, 7093-7099.
- (1998) J. Chem. Phys. , vol.109 , pp. 7093-7099
- Maslen, P.E.¹ Head-Gordon, M.²

37
- 0000367766
- Lee, M. S.; Head-Gordon, M. Int. J. Quantum Chem. 2000, 76, 169-184.
- (2000) Int. J. Quantum. Chem. , vol.76 , pp. 169-184
- Lee, M.S.¹ Head-Gordon, M.²

38
- 36449000402
- Saebø, S.; Tong, W.; Pulay, P. J. Chem. Phys. 1993, 98, 2170-2175.
- (1993) J. Chem. Phys. , vol.98 , pp. 2170-2175
- Saebø, S.¹ Tong, W.² Pulay, P.³

39
- 0442331866
- Schütz, M.; Rauhut, G.; Werner, H. J. J. Phys. Chem. A 1998, 102, 5997-6003.
- (1998) J. Phys. Chem. A , vol.102 , pp. 5997-6003
- Schütz, M.¹ Rauhut, G.² Werner, H.J.³

40
- 0003468774
- For a detailed derivation of the canonical Hartree-Fock equations, see:, Dover: New York
- For a detailed derivation of the canonical Hartree-Fock equations, see: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: An Introduction to Advanced Electronic Structure Theory; Dover: New York, 1989.
- (1989) Modern Quantum. Chemistry: An Introduction to Advanced Electronic Structure Theory
- Szabo, A.¹ Ostlund, N.S.²

41
- 0030745939
- Beachy, M. D.; Chasman, D.; Murphy, R. B.; Halgren, T. A.; Friesner, R. A. J. Am. Chem. Soc. 1997, 119, 5908-5920.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 5908-5920
- Beachy, M.D.¹ Chasman, D.² Murphy, R.B.³ Halgren, T.A.⁴ Friesner, R.A.⁵

42
- 0001414996
- Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, C. D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y.; Besley, N. A.; Maslen, P. E.; Dombroski, J. P.; Dachsel, H.; Zhang, W. M.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C. P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. J. Comput. Chem. 2000, 21, 1532-1548.
- (2000) J. Comput. Chem. , vol.21 , pp. 1532-1548
- Kong, J.¹ White, C.A.² Krylov, A.I.³ Sherrill, C.D.⁴ Adamson, R.D.⁵ Furlani, T.R.⁶ Lee, M.S.⁷ Lee, A.M.⁸ Gwaltney, S.R.⁹ Adams, T.R.¹⁰ Ochsenfeld, C.¹¹ Gilbert, A.T.B.¹² Kedziora, G.S.¹³ Rassolov, V.A.¹⁴ Maurice, D.R.¹⁵ Nair, N.¹⁶ Shao, Y.¹⁷ Besley, N.A.¹⁸ Maslen, P.E.¹⁹ Dombroski, J.P.²⁰ more..

43
- 33746614482
- Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023.
- (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
- Dunning, T.H.¹

44
- 0037154597
- Weigend, F.; Kohn, A.; Hattig, C. J. Chem. Phys. 2002, 116, 3175-3183.
- (2002) J. Chem. Phys. , vol.116 , pp. 3175-3183
- Weigend, F.¹ Kohn, A.² Hattig, C.³

45
- 0000189651
- Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
- Becke, A.D.¹

46
- 0345491105
- Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter 1998, 37, 785-789.
- (1998) Phys. Rev. B: Condens. Matter. , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

47
- 0035853935
- Yu, C.-H.; Norman, M. A.; Schäfer, L.; Ramek, M.; Peeters, A.; van Alsenoy, C. J. Mol. Struct. 2001, 567-568, 361-374.
- (2001) J. Mol. Struct. , vol.567-568 , pp. 361-374
- Yu, C.-H.¹ Norman, M.A.² Schäfer, L.³ Ramek, M.⁴ Peeters, A.⁵ Van Alsenoy, C.⁶

48
- 0037203725
- Chaudhuri, P.; Canuto, S. THEOCHEM 2002, 577, 267-279.
- (2002) THEOCHEM , vol.577 , pp. 267-279
- Chaudhuri, P.¹ Canuto, S.²

49
- 0035978912
- Sekusak, S.; Frenking, G. THEOCHEM 2001, 541, 17-29.
- (2001) THEOCHEM , vol.541 , pp. 17-29
- Sekusak, S.¹ Frenking, G.²

50
- 8344237533
- Wang, N. X.; Wilson, A. K. J. Chem. Phys. 2004, 121, 7632-7646.
- (2004) J. Chem. Phys. , vol.121 , pp. 7632-7646
- Wang, N.X.¹ Wilson, A.K.²

51
- 19544380428
- Wavefunction, Inc.: Irvine, CA
- Spartan '04 for Windows; Wavefunction, Inc.: Irvine, CA.
- Spartan '04 for Windows

52
- 0001514496
- Challacombe, M. J. Chem. Phys. 1999, 110, 2332-2342.
- (1999) J. Chem. Phys. , vol.110 , pp. 2332-2342
- Challacombe, M.¹

53
- 0000484587
- Schwegler, E.; Challacombe, M.; Head-Gordon, M. J. Chem. Phys. 1997, 106, 9708-9717.
- (1997) J. Chem. Phys. , vol.106 , pp. 9708-9717
- Schwegler, E.¹ Challacombe, M.² Head-Gordon, M.³

54
- 0010259404
- Challacombe, M.; Schwegler, E. J. Chem. Phys. 1997, 106, 5526-5536.
- (1997) J. Chem. Phys. , vol.106 , pp. 5526-5536
- Challacombe, M.¹ Schwegler, E.²

55
- 10844224532
- Polly, R.; Werner, H. J.; Manby, F. R.; Knowles, P. J. Mol. Phys. 2004, 102, 2311-2321.
- (2004) Mol. Phys. , vol.102 , pp. 2311-2321
- Polly, R.¹ Werner, H.J.² Manby, F.R.³ Knowles, P.J.⁴

56
- 2342650229
- Liang, W.; Head-Gordon, M. J. Phys. Chem. A 2004, 108, 3206-3210.
- (2004) J. Phys. Chem. A , vol.108 , pp. 3206-3210
- Liang, W.¹ Head-Gordon, M.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.