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Journal of Chemical Theory and Computation

Volumn 5, Issue 6, 2009, Pages 1545-1553

Ab initio density fitting: Accuracy assessment of auxiliary basis sets from cholesky decompositions

(4) Boström, Jonas a Aquilante, Francesco b Pedersen, Thomas Bondo a Lindh, Roland a

a LUND UNIVERSITY (Sweden)

b UNIVERSITY OF GENEVA (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 67650155880 PISSN: 15499618 EISSN: None Source Type: Journal
DOI: 10.1021/ct9000284 Document Type: Article

Times cited : (60)

References (39)

1
- 20344365516
- Vahtras, O.; Almlöf, J.; Feyereisen, M. Chem. Phys. Lett. 1993, 213, 514-518.
- (1993) Chem. Phys. Lett , vol.213 , pp. 514-518
- Vahtras, O.¹ Almlöf, J.² Feyereisen, M.³

2
- 22944484208
- Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283-289.
- (1995) Chem. Phys. Lett , vol.240 , pp. 283-289
- Eichkorn, K.¹ Treutler, O.² Öhm, H.³ Häser, M.⁴ Ahlrichs, R.⁵

3
- 3743098842
- Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 242, 652-660.
- (1995) Chem. Phys. Lett , vol.242 , pp. 652-660
- Eichkorn, K.¹ Treutler, O.² Öhm, H.³ Häser, M.⁴ Ahlrichs, R.⁵

4
- 0031285825
- Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119-124.
- (1997) Theor. Chem. Acc , vol.97 , pp. 119-124
- Eichkorn, K.¹ Weigend, F.² Treutler, O.³ Ahlrichs, R.⁴

5
- 0040759177
- Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143-152.
- (1998) Chem. Phys. Lett , vol.294 , pp. 143-152
- Weigend, F.¹ Häser, M.² Patzelt, H.³ Ahlrichs, R.⁴

6
- 0037154597
- Weigend, F.; Köhn, A.; Hattig, C. J. Chem. Phys. 2002,116, 3175-3183.
- (2002) J. Chem. Phys , vol.116 , pp. 3175-3183
- Weigend, F.¹ Köhn, A.² Hattig, C.³

7
- 0036385792
- Weigend, F. Phys. Chem. Chem. Phys. 2002, 4, 4285-4291.
- (2002) Phys. Chem. Chem. Phys , vol.4 , pp. 4285-4291
- Weigend, F.¹

8
- 12444335951
- Hättig, C. Phys. Chem. Chem. Phys. 2005, 7, 59-66.
- (2005) Phys. Chem. Chem. Phys , vol.7 , pp. 59-66
- Hättig, C.¹

9
- 33644589017
- Weigend, F. Phys. Chem. Chem. Phys. 2006, 8, 1057-1065.
- (2006) Phys. Chem. Chem. Phys , vol.8 , pp. 1057-1065
- Weigend, F.¹

10
- 33947546317
- Hellweg, A.; Hattig, C.; HOfener, S.; Klopper, W. Theor. Chem. Acc. 2007, 117, 587-597.
- (2007) Theor. Chem. Acc , vol.117 , pp. 587-597
- Hellweg, A.¹ Hattig, C.² HOfener, S.³ Klopper, W.⁴

11
- 37649016929
- Weigend, F. J. Comput. Chem. 2008, 29, 167-175.
- (2008) J. Comput. Chem , vol.29 , pp. 167-175
- Weigend, F.¹

12
- 84987067867
- Beebe, N. H. F.; Linderberg, J. Int. J. Quantum Chem. 1977, 12, 683-705.
- (1977) Int. J. Quantum Chem , vol.12 , pp. 683-705
- Beebe, N.H.F.¹ Linderberg, J.²

13
- 0038341010
- Koch, H.; Sánchez de Meras, A.; Pedersen, T. B. J. Chem. Phys. 2003, 118, 9481-9484.
- (2003) J. Chem. Phys , vol.118 , pp. 9481-9484
- Koch, H.¹ Sánchez de Meras, A.² Pedersen, T.B.³

14
- 34648828827
- Aquilante, F.; Lindh, R.; Pedersen, T. B. J. Chem. Phys. 2007, 127, 114107.
- (2007) J. Chem. Phys , vol.127 , pp. 114107
- Aquilante, F.¹ Lindh, R.² Pedersen, T.B.³

15
- 65449152949
- Aquilante, F.; Pedersen, T. B. Gagliardi, L.; Lindh, R. J. Chem. Phys. 2009, 130, 154107.
- (2009) J. Chem. Phys , vol.130 , pp. 154107
- Aquilante, F.¹ Pedersen, T.B.² Gagliardi, L.³ Lindh, R.⁴

16
- 4243553426
- Becke, A. D. Phys. Rev.A 1988, 38, 3098-3100.
- (1988) Phys. Rev.A , vol.38 , pp. 3098-3100
- Becke, A.D.¹

17
- 0345491105
- Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
- (1988) Phys. Rev. B , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

18
- 0038596731
- Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200-206.
- (1989) Chem. Phys. Lett , vol.157 , pp. 200-206
- Miehlich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

19
- 0000189651
- Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
- (1993) J. Chem. Phys , vol.98 , pp. 5648-5652
- Becke, A.D.¹

20
- 33748545144
- Hariharan, P.; Pople, J. Theor. Chim. Acta 1973, 28, 213-222.
- (1973) Theor. Chim. Acta , vol.28 , pp. 213-222
- Hariharan, P.¹ Pople, J.²

21
- 33645949559
- Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654-3665.
- (1982) J. Chem. Phys , vol.77 , pp. 3654-3665
- Francl, M.M.¹ Petro, W.J.² Hehre, W.J.³ Binkley, J.S.⁴ Gordon, M.S.⁵ DeFrees, D.⁶ Pople, J.A.⁷

22
- 33746614482
- T, H.; Dunning, Jr. J. Chem. Phys. 1989, 90, 1007-1023.
- T, H.; Dunning, Jr. J. Chem. Phys. 1989, 90, 1007-1023.

23
- 3843146349
- Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98,1358-1371.
- (1993) J. Chem. Phys , vol.98 , pp. 1358-1371
- Woon, D.E.¹ Dunning Jr., T.H.²

24
- 0042106817
- Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor. Chim. Acta 1990, 77, 291-306.
- (1990) Theor. Chim. Acta , vol.77 , pp. 291-306
- Widmark, P.-O.¹ Malmqvist, P.-Å.² Roos, B.O.³

25
- 0009718858
- Widmark, P.-O.; Persson, B. J.; Roos, B. O. Theor. Chim. Acta 1991, 79, 419-432.
- (1991) Theor. Chim. Acta , vol.79 , pp. 419-432
- Widmark, P.-O.¹ Persson, B.J.² Roos, B.O.³

26
- 0000109748
- Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063-1071.
- (1997) J. Chem. Phys , vol.106 , pp. 1063-1071
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

27
- 67650104757
- Due to memory issues in the conventional MP2 calculations a Full-CD calculation with a 10-10 Cholesky threshold was instead used as a reference in the following molecules: two species of C4H10 (trans-butane and isobutane, C5H8 (spiro- pentane, C6H6 (benzene, CH3)2CHOH (isopropanol, and (CH3)3N trimethylamine
- 3N (trimethylamine).

28
- 30644460263
- Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 11127-11143.
- (2005) J. Phys. Chem. A , vol.109 , pp. 11127-11143
- Schultz, N.E.¹ Zhao, Y.² Truhlar, D.G.³

29
- 4043130817
- Reiher, M.; Wolf, A. J. Chem. Phys. 2004, 121, 2037-2047.
- (2004) J. Chem. Phys , vol.121 , pp. 2037-2047
- Reiher, M.¹ Wolf, A.²

30
- 11144340506
- Reiher, M.; Wolf, A. J. Chem. Phys. 2004,121, 10945-10956.
- (2004) J. Chem. Phys , vol.121 , pp. 10945-10956
- Reiher, M.¹ Wolf, A.²

31
- 33748279692
- Reiher, M. Theor. Chem. Acc. 2006, 116, 241-252.
- (2006) Theor. Chem. Acc , vol.116 , pp. 241-252
- Reiher, M.¹

32
- 0037159961
- Wolf, A.; Reiher, M.; Hess, B. J. Chem. Phys. 2002, 117, 9215-9226.
- (2002) J. Chem. Phys , vol.117 , pp. 9215-9226
- Wolf, A.¹ Reiher, M.² Hess, B.³

33
- 67650168186
- Wolf, A.; Reiher, M. J. Chem. Phys. 2006, 124, 06102.
- (2006) J. Chem. Phys , vol.124 , pp. 06102
- Wolf, A.¹ Reiher, M.²

34
- 67650177493
- Wolf, A.; Reiher, M. J. Chem. Phys. 2006, 124, 06103.
- (2006) J. Chem. Phys , vol.124 , pp. 06103
- Wolf, A.¹ Reiher, M.²

35
- 2442657845
- Roos, B. O.; Veryazov, V.; Widmark, P.-O. Theor. Chem. Acc. 2004, 111, 345-351.
- (2004) Theor. Chem. Acc , vol.111 , pp. 345-351
- Roos, B.O.¹ Veryazov, V.² Widmark, P.-O.³

36
- 23844490530
- Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2005, 109, 6575-6579.
- (2005) J. Phys. Chem. A , vol.109 , pp. 6575-6579
- Roos, B.O.¹ Lindh, R.² Malmqvist, P.-Å.³ Veryazov, V.⁴ Widmark, P.-O.⁵

37
- 2342519355
- Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2004, 108, 2851-2858.
- (2004) J. Phys. Chem. A , vol.108 , pp. 2851-2858
- Roos, B.O.¹ Lindh, R.² Malmqvist, P.-Å.³ Veryazov, V.⁴ Widmark, P.-O.⁵

38
- 67650098633
- Set III contains the molecules LiH, CH2,CH4,NH 3,H2O, FH, SiH2, SiH4,PH 3,SH2, HCl, LiF, C2H 2,C2H4,C2H6, HCN, CO, H2CO, H3COH, N2,H2NNH 2,H2O2,F2, and CO2 from the G2/97 test suite
- 2 from the G2/97 test suite.

39
- 0141991885
- Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfen- nig, B.; Neogrady, P.; Seijo, L. 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 Schimmelpfen- nig, B.⁹ Neogrady, P.¹⁰ Seijo, L.¹¹

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