SCOPUS 정보 검색 플랫폼 - 논문 보기

메뉴 건너뛰기

Journal of Chemical Physics

Volumn 128, Issue 6, 2008, Pages

Contracted auxiliary Gaussian basis integral and derivative evaluation

(2) Giese, Timothy J a York, Darrin M a

a UNIVERSITY OF MINNESOTA (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DENSITY; INTEGRAL EQUATIONS; NUMERICAL METHODS; TENSORS; THEOREM PROVING;

AUXILIARY INTEGRALS; GAUSSIAN MULTIPOLE EXPANSION OF A DIFFUSE CHARGE DENSITY. DERIVATIVE EXPRESSIONS; LINEAR COMBINATION; TENSOR GRADIENT OPERATORS;

GAUSSIAN DISTRIBUTION;

ARTICLE; NORMAL DISTRIBUTION; QUANTUM THEORY; THEORETICAL MODEL;

MODELS, THEORETICAL; NORMAL DISTRIBUTION; QUANTUM THEORY;

EID: 39349112754 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.2821745 Document Type: Article

Times cited : (26)

References (50)

1
- 33947591301
- IJQCB2 0020-7608.
- T. D. Rasmussen, P. Ren, J. W. Ponder, and F. Jensen, Int. J. Quantum Chem. IJQCB2 0020-7608 107, 1390 (2007).
- (2007) Int. J. Quantum Chem. , vol.107 , pp. 1390
- Rasmussen, T.D.¹ Ren, P.² Ponder, J.W.³ Jensen, F.⁴

2
- 34247507728
- JCCHDD 0192-8651 10.1002/jcc.20574.
- D. Elking, T. Darden, and R. J. Woods, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20574 28, 1261 (2007).
- (2007) J. Comput. Chem. , vol.28 , pp. 1261
- Elking, D.¹ Darden, T.² Woods, R.J.³

3
- 33750980661
- JCPSA6 0021-9606 10.1063/1.2363374.
- G. A. Cisneros, J. Piquemal, and T. A. Darden, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2363374 125, 184101 (2006).
- (2006) J. Chem. Phys. , vol.125 , pp. 184101
- Cisneros, G.A.¹ Piquemal, J.² Darden, T.A.³

4
- 0942288583
- JCPSA6 0021-9606 10.1063/1.1630791.
- C. Sagui, L. G. Pedersen, and T. A. Darden, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630791 120, 73 (2004).
- (2004) J. Chem. Phys. , vol.120 , pp. 73
- Sagui, C.¹ Pedersen, L.G.² Darden, T.A.³

5
- 33746907422
- JCPSA6 0021-9606 10.1063/1.2234774.
- J. Piquemal, L. Perera, G. A. Cisneros, P. Ren, L. G. Pedersen, and T. A. Darden, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2234774 125, 054511 (2006).
- (2006) J. Chem. Phys. , vol.125 , pp. 054511
- Piquemal, J.¹ Perera, L.² Cisneros, G.A.³ Ren, P.⁴ Pedersen, L.G.⁵ Darden, T.A.⁶

6
- 34547237173
- JCPSA6 0021-9606 10.1063/1.2173256.
- J. Piquemal, G. Cisneros, P. Reinhardt, N. Gresh, and T. A. Darden, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2173256 124, 104101 (2006).
- (2006) J. Chem. Phys. , vol.124 , pp. 104101
- Piquemal, J.¹ Cisneros, G.² Reinhardt, P.³ Gresh, N.⁴ Darden, T.A.⁵

7
- 23844479594
- JCPSA6 0021-9606 10.1063/1.1947192.
- G. Cisneros, J. Piquemal, and T. A. Darden, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1947192 123, 044109 (2005).
- (2005) J. Chem. Phys. , vol.123 , pp. 044109
- Cisneros, G.¹ Piquemal, J.² Darden, T.A.³

8
- 0034506266
- JCPSA6 0021-9606 10.1063/1.1324708.
- A. Toukmaji, C. Sagui, J. Board, and T. Darden, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1324708 113, 10913 (2000).
- (2000) J. Chem. Phys. , vol.113 , pp. 10913
- Toukmaji, A.¹ Sagui, C.² Board, J.³ Darden, T.⁴

9
- 0037899660
- JPCBFK 1089-5647 10.1021/jp027815+.
- P. Ren and J. W. Ponder, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp027815+ 107, 5933 (2003).
- (2003) J. Phys. Chem. B , vol.107 , pp. 5933
- Ren, P.¹ Ponder, J.W.²

10
- 0036890275
- IJQCB2 0020-7608.
- P. Ren and J. W. Ponder, Int. J. Quantum Chem. IJQCB2 0020-7608 23, 1497 (2002).
- (2002) Int. J. Quantum Chem. , vol.23 , pp. 1497
- Ren, P.¹ Ponder, J.W.²

11
- 0001734664
- JCPSA6 0021-9606 10.1063/1.470886.
- D. M. York and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470886 104, 159 (1996).
- (1996) J. Chem. Phys. , vol.104 , pp. 159
- York, D.M.¹ Yang, W.²

12
- 33747593804
- JCPSA6 0021-9606 10.1063/1.2080007.
- T. J. Giese and D. M. York, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2080007 123, 164108 (2005).
- (2005) J. Chem. Phys. , vol.123 , pp. 164108
- Giese, T.J.¹ York, D.M.²

13
- 36348976310
- JCPSA6 0021-9606.
- T. J. Giese and D. M. York, J. Chem. Phys. JCPSA6 0021-9606 127, 194101 (2007).
- (2007) J. Chem. Phys. , vol.127 , pp. 194101
- Giese, T.J.¹ York, D.M.²

14
- 2442522754
- PHRVAO 0031-899X 10.1103/PhysRev.94.1498.
- J. C. Slater and G. F. Koster, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.94.1498 94, 1498 (1954).
- (1954) Phys. Rev. , vol.94 , pp. 1498
- Slater, J.C.¹ Koster, G.F.²

15
- 0006013118
- JPSOAW 0022-3719 10.1088/0022-3719/13/4/016.
- K. Takeghara, Y. Aoki, and A. Yanase, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/13/4/016 13, 583 (1980).
- (1980) J. Phys. C , vol.13 , pp. 583
- Takeghara, K.¹ Aoki, Y.² Yanase, A.³

16
- 0000845442
- PLRAAN 1050-2947 10.1103/PhysRevA.42.1127.
- B. I. Dunlap, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.42.1127 42, 1127 (1990).
- (1990) Phys. Rev. A , vol.42 , pp. 1127
- Dunlap, B.I.¹

17
- 0034818258
- IJQCB2 0020-7608 10.1002/1097-461X(2001)81:6<373::AID-QUA1007>3.0. CO;2-3.
- B. I. Dunlap, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097- 461X(2001)81:6<373::AID-QUA1007>3.0.CO;2-3 81, 373 (2001).
- (2001) Int. J. Quantum Chem. , vol.81 , pp. 373
- Dunlap, B.I.¹

18
- 0037439970
- JCPSA6 0021-9606 10.1063/1.1528935.
- B. I. Dunlap, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1528935 118, 1036 (2003).
- (2003) J. Chem. Phys. , vol.118 , pp. 1036
- Dunlap, B.I.¹

19
- 10444271809
- CPHCBZ 0010-4655 10.1016/j.cpc.2004.09.002.
- B. I. Dunlap, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2004. 09.002 165, 18 (2005).
- (2005) Comput. Phys. Commun. , vol.165 , pp. 18
- Dunlap, B.I.¹

20
- 84960593736
- PLMTAL 0024-6115 10.1112/plms/s1-24.1.55.
- E. W. Hobson, Proc. London Math. Soc. PLMTAL 0024-6115 10.1112/plms/s1-24.1.55 24, 55 (1892).
- (1892) Proc. London Math. Soc. , vol.24 , pp. 55
- Hobson, E.W.¹

21
- 27944487981
- CCCCAK 0010-0765 10.1135/cccc20051225.
- E. J. Weniger, Collect. Czech. Chem. Commun. CCCCAK 0010-0765 10.1135/cccc20051225 70, 1225 (2005).
- (2005) Collect. Czech. Chem. Commun. , vol.70 , pp. 1225
- Weniger, E.J.¹

22
- 36749112175
- JMAPAQ 0022-2488 10.1063/1.525649.
- E. J. Weniger and E. O. Steinborn, J. Math. Phys. JMAPAQ 0022-2488 10.1063/1.525649 24, 2553 (1983).
- (1983) J. Math. Phys. , vol.24 , pp. 2553
- Weniger, E.J.¹ Steinborn, E.O.²

23
- 0036469510
- JCCHDD 0192-8651 10.1002/jcc.10016.
- K. Ishida, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.10016 23, 378 (2002).
- (2002) J. Comput. Chem. , vol.23 , pp. 378
- Ishida, K.¹

24
- 0010323213
- JMAPAQ 0022-2488 10.1063/1.526178.
- A. W. Niukkanen, J. Math. Phys. JMAPAQ 0022-2488 10.1063/1.526178 25, 698 (1984).
- (1984) J. Math. Phys. , vol.25 , pp. 698
- Niukkanen, A.W.¹

25
- 46549091337
- JCTPAH 0021-9991 10.1016/0021-9991(85)90082-8.
- J. Grotendorst and E. O. Steinborn, J. Comput. Phys. JCTPAH 0021-9991 10.1016/0021-9991(85)90082-8 61, 195 (1985).
- (1985) J. Comput. Phys. , vol.61 , pp. 195
- Grotendorst, J.¹ Steinborn, E.O.²

26
- 0346976379
- JSTCAM 0022-4766.
- B. K. Novosadov, J. Struct. Chem. JSTCAM 0022-4766 43, 390 (2002).
- (2002) J. Struct. Chem. , vol.43 , pp. 390
- Novosadov, B.K.¹

27
- 36549098458
- JCPSA6 0021-9606 10.1063/1.450106.
- S. Obara and A. Saika, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.450106 84, 3963 (1986).
- (1986) J. Chem. Phys. , vol.84 , pp. 3963
- Obara, S.¹ Saika, A.²

28
- 0000732350
- JCTPAH 0021-9991 10.1016/0021-9991(78)90092-X.
- L. E. McMurchie and E. R. Davidson, J. Comput. Phys. JCTPAH 0021-9991 10.1016/0021-9991(78)90092-X 26, 218 (1978).
- (1978) J. Comput. Phys. , vol.26 , pp. 218
- McMurchie, L.E.¹ Davidson, E.R.²

29
- 0000000502
- JCPSA6 0021-9606 10.1063/1.455553.
- M. Head-Gordon and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.455553 89, 5777 (1988).
- (1988) J. Chem. Phys. , vol.89 , pp. 5777
- Head-Gordon, M.¹ Pople, J.A.²

30
- 84990706845
- IJQSDI 0161-3642.
- P. M. W. Gill, M. Head-Gordon, and J. A. Pople, Int. J. Quantum Chem., Quantum Chem. Symp. IJQSDI 0161-3642 23, 269 (1989).
- (1989) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.23 , pp. 269
- Gill, P.M.W.¹ Head-Gordon, M.² Pople, J.A.³

31
- 11744301971
- JPCHAX 0022-3654 10.1021/j100377a031.
- P. M. W. Gill, M. Head-Gordon, and J. A. Pople, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100377a031 94, 5564 (1990).
- (1990) J. Phys. Chem. , vol.94 , pp. 5564
- Gill, P.M.W.¹ Head-Gordon, M.² Pople, J.A.³

32
- 18744384077
- PNASA6 0027-8424 10.1073/pnas.0408475102.
- Y. Jung, A. Sodt, P. W. Gill, and M. Head-Gordon, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.0408475102 102, 6692 (2005).
- (2005) Proc. Natl. Acad. Sci. U.S.A. , vol.102 , pp. 6692
- Jung, Y.¹ Sodt, A.² Gill, P.W.³ Head-Gordon, M.⁴

33
- 0000263710
- CMPHC2 0301-0104 10.1016/0301-0104(91)80126-3.
- T. P. Hamilton and H. F. Schaefer III, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(91)80126-3 150, 163 (1991).
- (1991) Chem. Phys. , vol.150 , pp. 163
- Hamilton, T.P.¹ Iii, F.S.H.²

34
- 0000226853
- JCPSA6 0021-9606 10.1063/1.461610.
- R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.461610 95, 5889 (1991).
- (1991) J. Chem. Phys. , vol.95 , pp. 5889
- Lindh, R.¹ Ryu, U.² Liu, B.³

35
- 33745677709
- PPCPFQ 1463-9076 10.1039/b605188j.
- R. Ahlrichs, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b605188j 8, 3072 (2006).
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 3072
- Ahlrichs, R.¹

36
- 84990677007
- IJQCB2 0020-7608 10.1002/qua.560480407.
- A. Forunelli and O. Salvetti, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560480407 48, 257 (1993).
- (1993) Int. J. Quantum Chem. , vol.48 , pp. 257
- Forunelli, A.¹ Salvetti, O.²

37
- 0001609144
- TCACFW 1432-881X.
- T. Helgaker and P. R. Taylor, Theor. Chem. Acc. TCACFW 1432-881X 83, 177 (1992).
- (1992) Theor. Chem. Acc. , vol.83 , pp. 177
- Helgaker, T.¹ Taylor, P.R.²

38
- 0034622717
- JCPSA6 0021-9606 10.1063/1.1288375.
- E. F. Valeev and H. F. Schaefer III, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1288375 113, 3990 (2000).
- (2000) J. Chem. Phys. , vol.113 , pp. 3990
- Valeev, E.F.¹ Iii, F.S.H.²

39
- 33751533501
- IJQCB2 0020-7608 10.1002/qua.21056.
- M. Makowski, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.21056 107, 30 (2006).
- (2006) Int. J. Quantum Chem. , vol.107 , pp. 30
- Makowski, M.¹

40
- 0035937034
- THEODJ 0166-1280.
- L.-Y. C. Chiu and M. Moharerrzadeh, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 536, 263 (2001).
- (2001) J. Mol. Struct.: THEOCHEM , vol.536 , pp. 263
- Chiu, L.-Y.C.¹ Moharerrzadeh, M.²

41
- 0009642085
- JCPSA6 0021-9606 10.1063/1.476628.
- K. Ishida, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476628 109, 881 (1998).
- (1998) J. Chem. Phys. , vol.109 , pp. 881
- Ishida, K.¹

42
- 0000629471
- TCHAAM 0040-5744 10.1007/BF00552466.
- G. Fieck, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00552466 54, 323 (1980).
- (1980) Theor. Chim. Acta , vol.54 , pp. 323
- Fieck, G.¹

43
- 0010322753
- IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1998)66:4<273::AID-QUA2>3. 0.CO;2-S.
- F. Arakane and O. Matsuoka, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1998)66:4<273::AID-QUA2>3.0.CO;2-S 66, 273 (1998).
- (1998) Int. J. Quantum Chem. , vol.66 , pp. 273
- Arakane, F.¹ Matsuoka, O.²

44
- 36749119370
- JCPSA6 0021-9606 10.1063/1.432807.
- M. Dupuis, J. Rys, and H. F. King, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.432807 65, 111 (1976).
- (1976) J. Chem. Phys. , vol.65 , pp. 111
- Dupuis, M.¹ Rys, J.² King, H.F.³

45
- 0001045012
- AQCHA9 0065-3276.
- P. M. W. Gill, Adv. Quantum Chem. AQCHA9 0065-3276 25, 141 (1994).
- (1994) Adv. Quantum Chem. , vol.25 , pp. 141
- Gill, P.M.W.¹

46
- 4344578234
- JCPSA6 0021-9606 10.1063/1.1771639.
- M. A. Watson, P. Saek, P. Macak, and T. Helgaker, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1771639 121, 2915 (2004).
- (2004) J. Chem. Phys. , vol.121 , pp. 2915
- Watson, M.A.¹ Saek, P.² MacAk, P.³ Helgaker, T.⁴

47
- 0000941233
- JCPSA6 0021-9606 10.1063/1.471517.
- J. Ṕrez-Jordá and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471517 104, 8003 (1996).
- (1996) J. Chem. Phys. , vol.104 , pp. 8003
- Ṕrez-Jordá, J.¹ Yang, W.²

48
- 0034273935
- IJQCB2 0020-7608 10.1002/1097-461X(2000)79:4<209::AID-QUA2>3.0. CO;2-J.
- A. Hu, M. Staufer, U. Birkenheuer, V. Igoshine, and N. Rösch, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097-461X(2000)79:4<209::AID- QUA2>3.0.CO;2-J 79, 209 (2000).
- (2000) Int. J. Quantum Chem. , vol.79 , pp. 209
- Hu, A.¹ Staufer, M.² Birkenheuer, U.³ Igoshine, V.⁴ Rösch, N.⁵

49
- 0043188912
- JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1505::AID-JCC7>3.0. CO;2-4.
- P. M. Gill, A. T. Gilbert, and T. R. Adams, J. Comput. Chem. JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1505::AID-JCC7>3.0.CO;2-4 21, 1505 (2000).
- (2000) J. Comput. Chem. , vol.21 , pp. 1505
- Gill, P.M.¹ Gilbert, A.T.² Adams, T.R.³

50
- 10344265978
- PPCPFQ 1463-9076 10.1039/b413539c.
- R. Ahlrichs, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b413539c 6, 5119 (2004).
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 5119
- Ahlrichs, R.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.