SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 128, Issue 3, 2008, Pages

The densities produced by the density functional theory: Comparison to full configuration interaction

(2) Bochevarov, Arteum D a Friesner, Richard A a

a Och Spine at New York Presbyterian Hospitals (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; FUNCTIONAL ANALYSIS; MATHEMATICAL MODELS; THERMODYNAMIC PROPERTIES;

BECKE EXCHANGE; ELECTRONIC CHARGE DENSITY; FUNCTIONAL MODELS; HYBRID FUNCTIONALS;

CHARGE DENSITY;

EID: 38349119135 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.2821123 Document Type: Article

Times cited : (31)

References (89)

1
- 3343014210
- CHPLBC 0009-2614.
- J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Chem. Phys. Lett. CHPLBC 0009-2614 82, 2544 (1999).
- (1999) Chem. Phys. Lett. , vol.82 , pp. 2544
- Perdew, J.P.¹ Kurth, S.² Zupan, A.³ Blaha, P.⁴

2
- 0642334655
- MOPHAM 0026-8976 10.1080/002689797170347.
- T. van Voorhis and G. E. Scuseria, Mol. Phys. MOPHAM 0026-8976 10.1080/002689797170347 92, 601 (1997).
- (1997) Mol. Phys. , vol.92 , pp. 601
- Van Voorhis, T.¹ Scuseria, G.E.²

3
- 0041920499
- JCPSA6 0021-9606 10.1063/1.476577.
- T. van Voorhis and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476577 109, 400 (1998).
- (1998) J. Chem. Phys. , vol.109 , pp. 400
- Van Voorhis, T.¹ Scuseria, G.E.²

4
- 0000623613
- PLRAAN 1050-2947 10.1103/PhysRevA.57.189.
- M. Filatov and W. Thiel, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.57.189 57, 189 (1998).
- (1998) Phys. Rev. A , vol.57 , pp. 189
- Filatov, M.¹ Thiel, W.²

5
- 0242593713
- CHPLBC 0009-2614.
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Chem. Phys. Lett. CHPLBC 0009-2614 91, 146401 (2003).
- (2003) Chem. Phys. Lett. , vol.91 , pp. 146401
- Tao, J.¹ Perdew, J.P.² Staroverov, V.N.³ Scuseria, G.E.⁴

6
- 1542405228
- PPCPFQ 1463-9076 10.1039/b316260e.
- Y. Zhao, J. Pu, B. J. Lynch, and D. G. Truhlar, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b316260e 6, 673 (2004).
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 673
- Zhao, Y.¹ Pu, J.² Lynch, B.J.³ Truhlar, D.G.⁴

7
- 33845747626
- JCPSA6 0021-9606 10.1063/1.2403861.
- Y. Kanai, X. Wang, A. Selloni, and R. Car, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403861 125, 234104 (2006).
- (2006) J. Chem. Phys. , vol.125 , pp. 234104
- Kanai, Y.¹ Wang, X.² Selloni, A.³ Car, R.⁴

8
- 0001582745
- IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)64:2<255::AID- QUA14>3.0.CO;2-8.
- B. S. Jursic, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097- 461X(1997)64:2<255::AID-QUA14>3.0.CO;2-8 64, 255 (1997).
- (1997) Int. J. Quantum Chem. , vol.64 , pp. 255
- Jursic, B.S.¹

9
- 0030581027
- CHPLBC 0009-2614 10.1016/0009-2614(96)00480-0.
- B. S. Jursic, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(96) 00480-0 256, 603 (1996).
- (1996) Chem. Phys. Lett. , vol.256 , pp. 603
- Jursic, B.S.¹

10
- 0001213712
- JCPSA6 0021-9606 10.1063/1.481336.
- L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481336 112, 7374 (2000).
- (2000) J. Chem. Phys. , vol.112 , pp. 7374
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

11
- 33748591851
- ORLEF7 1523-7060 10.1021/ol061016i.
- M. D. Woodrich, C. Corminboeuf, and P. v. R. Schleyer, Org. Lett. ORLEF7 1523-7060 10.1021/ol061016i 8, 3631 (2006).
- (2006) Org. Lett. , vol.8 , pp. 3631
- Woodrich, M.D.¹ Corminboeuf, C.² Schleyer, V.P.R.³

12
- 33749253093
- JCPSA6 0021-9606 10.1063/1.2263795.
- R. A. Friesner, E. H. Knoll, and Y. Cao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2263795 125, 124107 (2006).
- (2006) J. Chem. Phys. , vol.125 , pp. 124107
- Friesner, R.A.¹ Knoll, E.H.² Cao, Y.³

13
- 33749598656
- JPCBFK 1089-5647.
- E. H. Knoll and R. A. Friesner, J. Phys. Chem. B JPCBFK 1089-5647 110, 18787 (2006).
- (2006) J. Phys. Chem. B , vol.110 , pp. 18787
- Knoll, E.H.¹ Friesner, R.A.²

14
- 0040235977
- RMPHAT 0034-6861 10.1103/RevModPhys.53.95.
- A. S. Bamzai and B. M. Deb, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.53.95 53, 95 (1981).
- (1981) Rev. Mod. Phys. , vol.53 , pp. 95
- Bamzai, A.S.¹ Deb, B.M.²

15
- 38349167567
- The Force Concept in Chemistry (Van Nostrand Reinhold, New York),.
- R. F. W. Bader, The Force Concept in Chemistry (Van Nostrand Reinhold, New York, 1981), p. 39.
- (1981) , pp. 39
- Bader, R.F.W.¹

16
- 17344367031
- JACSAT 0002-7863 10.1021/ja9822198.
- D. B. Chesnut, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja9822198 120, 10504 (1998).
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 10504
- Chesnut, D.B.¹

17
- 0001481729
- JCPSA6 0021-9606 10.1063/1.1841222.
- R. F. W. Bader, W. H. Henneker, and P. E. Cade, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1841222 46, 3341 (1967).
- (1967) J. Chem. Phys. , vol.46 , pp. 3341
- Bader, R.F.W.¹ Henneker, W.H.² Cade, P.E.³

18
- 0001642299
- JCPSA6 0021-9606 10.1063/1.475371.
- C.-G. Zhan, J. Bentley, and D. M. Chipman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475371 108, 177 (1998).
- (1998) J. Chem. Phys. , vol.108 , pp. 177
- Zhan, C.-G.¹ Bentley, J.² Chipman, D.M.³

19
- 84961978338
- JPCAFH 1089-5639 10.1021/jp981760n.
- D. J. Grimwood, I. Bytheway, and D. Jayatilaka, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp981760n 102, 6043 (1998).
- (1998) J. Phys. Chem. A , vol.102 , pp. 6043
- Grimwood, D.J.¹ Bytheway, I.² Jayatilaka, D.³

20
- 0029876348
- JACSAT 0002-7863 10.1021/ja9532751.
- S. Grimme, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja9532751 118, 1529 (1996).
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 1529
- Grimme, S.¹

21
- 0037339804
- JCCHDD 0192-8651 10.1002/jcc.10238.
- D. J. Grimwood, I. Bytheway, and D. Jayatilaka, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.10238 24, 470 (2003).
- (2003) J. Comput. Chem. , vol.24 , pp. 470
- Grimwood, D.J.¹ Bytheway, I.² Jayatilaka, D.³

22
- 10644250257
- PHRVAO 0031-899X 10.1103/PhysRev.136.B864.
- P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864 (1964).
- (1964) Phys. Rev. , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

23
- 0031190210
- JPCBFK 1089-5647.
- R. Boese, N. Niederprüm, D. Bläser, A. Maulitz, M. Yu. Antipin, and P. R. Mallinson, J. Phys. Chem. B JPCBFK 1089-5647 104, 5794 (1997).
- (1997) J. Phys. Chem. B , vol.104 , pp. 5794
- Boese, R.¹ Niederprüm, N.² Bläser, D.³ Maulitz, A.⁴ Antipin, M.Yu.⁵ Mallinson, P.R.⁶

24
- 0000582695
- CHPLBC 0009-2614 10.1016/0009-2614(92)85009-Y.
- J. A. Pople, P. M. W. Gill, and B. G. Johnson, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(92)85009-Y 199, 557 (1992).
- (1992) Chem. Phys. Lett. , vol.199 , pp. 557
- Pople, J.A.¹ Gill, P.M.W.² Johnson, B.G.³

25
- 38349179218
- Recent Developments of Modern Density Functional Theory (Elsevier, Amsterdam),.
- A. Savin, Recent Developments of Modern Density Functional Theory (Elsevier, Amsterdam, 1996), p. 327.
- (1996) , pp. 327
- Savin, A.¹

26
- 0001081212
- PLRAAN 1050-2947 10.1103/PhysRevA.16.891.
- W.-P. Wang and R. G. Parr, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.16.891 16, 891 (1997).
- (1997) Phys. Rev. A , vol.16 , pp. 891
- Wang, W.-P.¹ Parr, R.G.²

27
- 35949023707
- PLRAAN 1050-2947.
- M. A. P. Lima and L. G. Ferreira, Phys. Rev. A PLRAAN 1050-2947 22, 343 (1980).
- (1980) Phys. Rev. A , vol.22 , pp. 343
- Lima, M.A.P.¹ Ferreira, L.G.²

28
- 84885108673
- IJQCB2 0020-7608 10.1002/qua.560230104.
- B. M. Deb and S. K. Ghosh, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560230104 23, 1 (1983).
- (1983) Int. J. Quantum Chem. , vol.23 , pp. 1
- Deb, B.M.¹ Ghosh, S.K.²

29
- 0011929422
- CMPHC2 0301-0104.
- J. Blomquist and H. Esśn, Chem. Phys. CMPHC2 0301-0104 112, 173 (1987).
- (1987) Chem. Phys. , vol.112 , pp. 173
- Blomquist, J.¹ Esśn, H.²

30
- 0346429751
- CHPLBC 0009-2614 10.1016/0009-2614(88)80394-4.
- M. P. C. M. Krijn, and D. Feil, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(88)80394-4 150, 45 (1988).
- (1988) Chem. Phys. Lett. , vol.150 , pp. 45
- Krijn, M.P.C.M.¹ Feil, D.²

31
- 0001528490
- CHPLBC 0009-2614.
- K. E. Laidig, Chem. Phys. Lett. CHPLBC 0009-2614 225, 285 (1994).
- (1994) Chem. Phys. Lett. , vol.225 , pp. 285
- Laidig, K.E.¹

32
- 33751048337
- JPCHAX 0022-3654 10.1021/j100079a017.
- J. Wang, Z. Shi, R. J. Boyd, and C. A. Gonzalez, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100079a017 98, 6988 (1994).
- (1994) J. Phys. Chem. , vol.98 , pp. 6988
- Wang, J.¹ Shi, Z.² Boyd, R.J.³ Gonzalez, C.A.⁴

33
- 0001318090
- JCPSA6 0021-9606 10.1063/1.470859.
- M. Sol̀, J. Mestres, R. Carbó, and M. Duran, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470859 104, 636 (1996).
- (1996) J. Chem. Phys. , vol.104 , pp. 636
- Sol̀, M.¹ Mestres, J.² Carbó, R.³ Duran, M.⁴

34
- 0007169135
- JPCAFH 1089-5639.
- J. Wang, L. A. Eriksson, B. G. Johnson, and R. J. Boyd, J. Phys. Chem. A JPCAFH 1089-5639 100, 5274 (1996).
- (1996) J. Phys. Chem. A , vol.100 , pp. 5274
- Wang, J.¹ Eriksson, L.A.² Johnson, B.G.³ Boyd, R.J.⁴

35
- 0030121857
- JPCHAX 0022-3654 10.1021/jp952944u.
- J. Wang, B. G. Johnson, R. J. Boyd, and L. A. Eriksson, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp952944u 100, 6317 (1996).
- (1996) J. Phys. Chem. , vol.100 , pp. 6317
- Wang, J.¹ Johnson, B.G.² Boyd, R.J.³ Eriksson, L.A.⁴

36
- 0034693474
- MOPHAM 0026-8976 10.1080/002689700424440.
- Y. He, J. Gräfenstein, E. Kraka, and D. Cremer, Mol. Phys. MOPHAM 0026-8976 10.1080/002689700424440 98, 1639 (2000).
- (2000) Mol. Phys. , vol.98 , pp. 1639
- He, Y.¹ Gräfenstein, J.² Kraka, E.³ Cremer, D.⁴

37
- 0035841952
- MOPHAM 0026-8976 10.1080/00268970110083564.
- D. Cremer, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970110083564 99, 1899 (2001).
- (2001) Mol. Phys. , vol.99 , pp. 1899
- Cremer, D.¹

38
- 27944464542
- CCCCAK 0010-0765 10.1135/cccc20051157.
- K. Jankowski, I. Grabowski, K. Nowakowski, and J. Wasilewski, Collect. Czech. Chem. Commun. CCCCAK 0010-0765 10.1135/cccc20051157 70, 1157 (2005).
- (2005) Collect. Czech. Chem. Commun. , vol.70 , pp. 1157
- Jankowski, K.¹ Grabowski, I.² Nowakowski, K.³ Wasilewski, J.⁴

39
- 0000630930
- PLRAAN 1050-2947 10.1103/PhysRevA.50.2138.
- Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.50.2138 50, 2138 (1994).
- (1994) Phys. Rev. A , vol.50 , pp. 2138
- Zhao, Q.¹ Morrison, R.C.² Parr, R.G.³

40
- 0030593020
- JCPSA6 0021-9606.
- V. E. Ingamells and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 248, 373 (1996).
- (1996) J. Chem. Phys. , vol.248 , pp. 373
- Ingamells, V.E.¹ Handy, N.C.²

41
- 0001203704
- JCPSA6 0021-9606 10.1063/1.472753.
- D. J. Tozer, V. E. Ingamells, and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472753 105, 9200 (1996).
- (1996) J. Chem. Phys. , vol.105 , pp. 9200
- Tozer, D.J.¹ Ingamells, V.E.² Handy, N.C.³

42
- 0031519105
- TCACFW 1432-881X 10.1007/s002140050273.
- P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s002140050273 98, 16 (1997).
- (1997) Theor. Chem. Acc. , vol.98 , pp. 16
- Schipper, P.R.T.¹ Gritsenko, O.V.² Baerends, E.J.³

43
- 0000446286
- JCPSA6 0021-9606 10.1063/1.479707.
- P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479707 111, 4056 (1999).
- (1999) J. Chem. Phys. , vol.111 , pp. 4056
- Schipper, P.R.T.¹ Gritsenko, O.V.² Baerends, E.J.³

44
- 22944464792
- JCPSA6 0021-9606 10.1063/1.1809605.
- R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1809605 122, 034104 (2005).
- (2005) J. Chem. Phys. , vol.122 , pp. 034104
- Bartlett, R.J.¹ Grabowski, I.² Hirata, S.³ Ivanov, S.⁴

45
- 24144453611
- JCPSA6 0021-9606 10.1063/1.1904585.
- R. J. Bartlett, V. F. Lotrich, and I. V. Schweigert, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1904585 123, 062205 (2005).
- (2005) J. Chem. Phys. , vol.123 , pp. 062205
- Bartlett, R.J.¹ Lotrich, V.F.² Schweigert, I.V.³

46
- 33748939253
- THEODJ 0166-1280 10.1016/j.theochem.2006.02.004.
- R. J. Bartlett, I. V. Schweigert, and V. F. Lotrich, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/j.theochem.2006.02.004 771, 1 (2006).
- (2006) J. Mol. Struct.: THEOCHEM , vol.771 , pp. 1
- Bartlett, R.J.¹ Schweigert, I.V.² Lotrich, V.F.³

47
- 34250905523
- ZEPYAA 0044-3328 10.1007/BF01340281.
- F. Bloch, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01340281 57, 545 (1929).
- (1929) Z. Phys. , vol.57 , pp. 545
- Bloch, F.¹

48
- 84959186380
- PCPSA4 0068-6735.
- P. A. M. Dirac, Proc. Cambridge Philos. Soc. PCPSA4 0068-6735 26, 376 (1930).
- (1930) Proc. Cambridge Philos. Soc. , vol.26 , pp. 376
- Dirac, P.A.M.¹

49
- 0000216001
- CJPHAD 0008-4204.
- S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. CJPHAD 0008-4204 58, 1200 (1980).
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

50
- 4243553426
- PLRAAN 1050-2947 10.1103/PhysRevA.38.3098.
- A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

51
- 0345491105
- PRBMDO 0163-1829 10.1103/PhysRevB.37.785.
- C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

52
- 34250817103
- JCPSA6 0021-9606 10.1063/1.464304.
- A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464304 98, 1372 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

53
- 0000189651
- JCPSA6 0021-9606 10.1063/1.464913.
- A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

54
- 0035836323
- MOPHAM 0026-8976 10.1080/00268970010018431.
- N. C. Handy and A. J. Cohen, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970010018431 99, 403 (2001).
- (2001) Mol. Phys. , vol.99 , pp. 403
- Handy, N.C.¹ Cohen, A.J.²

55
- 0000235295
- CHPLBC 0009-2614 10.1016/S0009-2614(01)00581-4.
- W.-M. Hoe, A. J. Cohen, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)00581-4 341, 319 (2001).
- (2001) Chem. Phys. Lett. , vol.341 , pp. 319
- Hoe, W.-M.¹ Cohen, A.J.² Handy, N.C.³

56
- 5944261746
- PRBMDO 0163-1829 10.1103/PhysRevB.33.8822.
- J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.8822 33, 8822 (1986).
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

57
- 4243943295
- PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865.
- J. P. Perdew, K. Burke, and M. Erzenhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Erzenhof, M.³

58
- 0000122016
- JCPSA6 0021-9606 10.1063/1.443164.
- G. D. Purvis and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.443164 76, 1910 (1982).
- (1982) J. Chem. Phys. , vol.76 , pp. 1910
- Purvis, G.D.¹ Bartlett, R.J.²

59
- 36449002017
- JCPSA6 0021-9606 10.1063/1.460620.
- J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.460620 94, 4334 (1991).
- (1991) J. Chem. Phys. , vol.94 , pp. 4334
- Stanton, J.F.¹ Gauss, J.² Watts, J.D.³ Bartlett, R.J.⁴

60
- 33645898818
- PRBMDO 0163-1829 10.1103/PhysRevB.45.13244.
- J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
- (1992) Phys. Rev. B , vol.45 , pp. 13244
- Perdew, J.P.¹ Wang, Y.²

61
- 0000955327
- CHPLBC 0009-2614 10.1016/0009-2614(95)00846-V.
- G. I. Csonka and I. G. Csizmadia, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)00846-V 243, 419 (1995).
- (1995) Chem. Phys. Lett. , vol.243 , pp. 419
- Csonka, G.I.¹ Csizmadia, I.G.²

62
- 0031213279
- JPCAFH 1089-5639.
- K. Spears, J. Phys. Chem. A JPCAFH 1089-5639 101, 6273 (1997).
- (1997) J. Phys. Chem. A , vol.101 , pp. 6273
- Spears, K.¹

63
- 0000765749
- THEODJ 0166-1280 10.1016/S0166-1280(97)00103-6.
- S. Millefiori and A. Alparone, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/S0166-1280(97)00103-6 422, 179 (1998).
- (1998) J. Mol. Struct.: THEOCHEM , vol.422 , pp. 179
- Millefiori, S.¹ Alparone, A.²

64
- 8344237533
- JCPSA6 0021-9606 10.1063/1.1792071.
- N. X. Wang and A. K. Wilson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1792071 121, 7632 (2004).
- (2004) J. Chem. Phys. , vol.121 , pp. 7632
- Wang, N.X.¹ Wilson, A.K.²

65
- 26044476694
- MOPHAM 0026-8976 10.1080/00268970512331317264.
- N. X. Wang and A. K. Wilson, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970512331317264 103, 345 (2005).
- (2005) Mol. Phys. , vol.103 , pp. 345
- Wang, N.X.¹ Wilson, A.K.²

66
- 0000036260
- JPCHAX 0022-3654 10.1021/jp961325y.
- C.-H. Choi and M. Kertesz, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp961325y 100, 16530 (1996).
- (1996) J. Phys. Chem. , vol.100 , pp. 16530
- Choi, C.-H.¹ Kertesz, M.²

67
- 0000793016
- JPCHAX 0022-3654 10.1021/j100181a030.
- K. B. Wiberg, C. M. Hadad, T. J. LePage, C. M. Breneman, and M. J. Frisch, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100181a030 96, 671 (1992).
- (1992) J. Phys. Chem. , vol.96 , pp. 671
- Wiberg, K.B.¹ Hadad, C.M.² Lepage, T.J.³ Breneman, C.M.⁴ Frisch, M.J.⁵

68
- 0001392359
- CHPLBC 0009-2614 10.1016/0009-2614(94)00187-1.
- F. De Proft and P. Geerlings, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(94)00187-1 220, 405 (1994).
- (1994) Chem. Phys. Lett. , vol.220 , pp. 405
- De Proft, F.¹ Geerlings, P.²

69
- 0004799374
- CHPLBC 0009-2614 10.1016/0009-2614(95)01199-7.
- F. De Proft, K. D. Sen, and P. Geerlings, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)01199-7 247, 154 (1995).
- (1995) Chem. Phys. Lett. , vol.247 , pp. 154
- De Proft, F.¹ Sen, K.D.² Geerlings, P.³

70
- 0001638564
- ZVMFAN 0044-4669.
- V. I. Lebedev, Zh. Vychisl. Mat. Mat. Fiz. ZVMFAN 0044-4669 16, 293 (1976).
- (1976) Zh. Vychisl. Mat. Mat. Fiz. , vol.16 , pp. 293
- Lebedev, V.I.¹

71
- 84947139439
- MOPHAM 0026-8976 10.1080/00268979300100651.
- C. W. Murray, N. C. Handy, and G. J. Laming, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979300100651 78, 997 (1993).
- (1993) Mol. Phys. , vol.78 , pp. 997
- Murray, C.W.¹ Handy, N.C.² Laming, G.J.³

72
- 0000804004
- JCPSA6 0021-9606 10.1063/1.453596.
- E. A. Salter, H. Sekino, and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.453596 87, 502 (1987).
- (1987) J. Chem. Phys. , vol.87 , pp. 502
- Salter, E.A.¹ Sekino, H.² Bartlett, R.J.³

73
- 0002315877
- CHPLBC 0009-2614 10.1016/0009-2614(93)80057-V.
- R. Kobayashi, H. Koch, P. Jørgensen, and T. J. Lee, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(93)80057-V 211, 94 (1993).
- (1993) Chem. Phys. Lett. , vol.211 , pp. 94
- Kobayashi, R.¹ Koch, H.² Jørgensen, P.³ Lee, T.J.⁴

74
- 33751009614
- JCPSA6 0021-9606 10.1063/1.2364489.
- T. Korona and B. Jeziorski, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2364489 125, 184109 (2006).
- (2006) J. Chem. Phys. , vol.125 , pp. 184109
- Korona, T.¹ Jeziorski, B.²

75
- 34248403050
- JCCHDD 0192-8651 10.1002/jcc.20573.
- T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20573 28, 1610 (2007).
- (2007) J. Comput. Chem. , vol.28 , pp. 1610
- Crawford, T.D.¹ Sherrill, C.D.² Valeev, E.F.³ Fermann, J.T.⁴ King, R.A.⁵ Leininger, M.L.⁶ Brown, S.T.⁷ Janssen, C.L.⁸ Seidl, E.T.⁹ Kenny, J.P.¹⁰ Allen, W.D.¹¹

76
- 0036795871
- PPCPFQ 1463-9076.
- J. B. Lucks, A. J. Cohen, and N. C. Handy, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 4, 4612 (2002).
- (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 4612
- Lucks, J.B.¹ Cohen, A.J.² Handy, N.C.³

77
- 0000629436
- JCPSA6 0021-9606.
- A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 88, 2574 (1988).
- (1988) J. Chem. Phys. , vol.88 , pp. 2574
- Becke, A.D.¹

78
- 6344278730
- JPCAFH 1089-5639 10.1021/jp047428v.
- X. Xu and W. A. Goddard III, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp047428v 108, 8495 (2004).
- (2004) J. Phys. Chem. A , vol.108 , pp. 8495
- Xu, X.¹ Iii, A.G.W.²

79
- 0037158116
- JCPSA6 0021-9606 10.1063/1.1485723.
- J. Baker and P. Pulay, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1485723 117, 1441 (2002).
- (2002) J. Chem. Phys. , vol.117 , pp. 1441
- Baker, J.¹ Pulay, P.²

80
- 25544474582
- PLRBAQ 0556-2805 10.1103/PhysRevB.13.4274.
- O. Gunnarsson and B. I. Lindqvist, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.4274 13, 4274 (1976).
- (1976) Phys. Rev. B , vol.13 , pp. 4274
- Gunnarsson, O.¹ Lindqvist, B.I.²

81
- 0000336180
- PLRAAN 1050-2947 10.1103/PhysRevA.51.4531.
- J. P. Perdew, A. Savin, and K. Burke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.51.4531 51, 4531 (1995).
- (1995) Phys. Rev. A , vol.51 , pp. 4531
- Perdew, J.P.¹ Savin, A.² Burke, K.³

82
- 4244103490
- PLRAAN 1050-2947 10.1103/PhysRevA.47.2738.
- J. Paldus, P. Piecuch, L. Polypow, and B. Jeziorski, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.47.2738 47, 2738 (1993).
- (1993) Phys. Rev. A , vol.47 , pp. 2738
- Paldus, J.¹ Piecuch, P.² Polypow, L.³ Jeziorski, B.⁴

83
- 0346900424
- JCPSA6 0021-9606 10.1063/1.474289.
- X. Z. Lie and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474289 107, 6257 (1997).
- (1997) J. Chem. Phys. , vol.107 , pp. 6257
- Lie, X.Z.¹ Paldus, J.²

84
- 0034248290
- JCPSA6 0021-9606 10.1063/1.1305322.
- H. Meissner and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1305322 113, 2612 (1997).
- (1997) J. Chem. Phys. , vol.113 , pp. 2612
- Meissner, H.¹ Paldus, J.²

85
- 0037200299
- THEODJ 0166-1280 10.1016/S0166-1280(02)00243-9.
- J. L. Stuber and J. Paldus, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/S0166-1280(02)00243-9 591, 219 (2002).
- (2002) J. Mol. Struct.: THEOCHEM , vol.591 , pp. 219
- Stuber, J.L.¹ Paldus, J.²

86
- 0000403976
- CHPLBC 0009-2614 10.1016/S0009-2614(00)00387-0.
- S. Hirata and R. J. Bartlett, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00387-0 321, 216 (2000).
- (2000) Chem. Phys. Lett. , vol.321 , pp. 216
- Hirata, S.¹ Bartlett, R.J.²

87
- 0001315661
- JPCAFH 1089-5639 10.1021/jp982003s.
- M. R. Manaa and L. E. Fried, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp982003s 102, 9884 (1998).
- (1998) J. Phys. Chem. A , vol.102 , pp. 9884
- Manaa, M.R.¹ Fried, L.E.²

88
- 0034228773
- JCPSA6 0021-9606 10.1063/1.481916.
- C. J. Barden, J. C. Rienstra-Kiracofe, and H. F. Schaefer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481916 113, 690 (2000).
- (2000) J. Chem. Phys. , vol.113 , pp. 690
- Barden, C.J.¹ Rienstra-Kiracofe, J.C.² Schaefer, H.F.³

89
- 36549094943
- JCPSA6 0021-9606 10.1063/1.456415.
- J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456415 90, 5622 (1989).
- (1989) J. Chem. Phys. , vol.90 , pp. 5622
- Pople, J.A.¹ Head-Gordon, M.² Fox, D.J.³ Raghavachari, K.⁴ Curtiss, L.A.⁵

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.