-
1
-
-
0042113153
-
-
0096-8250 10.1103/PhysRev.140.A1133.
-
W. Kohn and L. J. Sham, Phys. Rev. 0096-8250 10.1103/PhysRev.140.A1133 140, A1133 (1965).
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
3
-
-
24144463778
-
-
0021-9606 10.1063/1.1904565.
-
J. P. Perdew, A. R. J. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka, J. Chem. Phys. 0021-9606 10.1063/1.1904565 123, 062201 (2005).
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 062201
-
-
Perdew, J.P.1
Tao, A.R.J.2
Staroverov, V.N.3
Scuseria, G.E.4
Csonka, G.I.5
-
4
-
-
4243553426
-
-
1050-2947 10.1103/PhysRevA.38.3098.
-
A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
5
-
-
0036537242
-
-
0021-9606 10.1063/1.1457432.
-
N. C. Handy and A. J. Cohen, J. Chem. Phys. 0021-9606 10.1063/1.1457432 116, 5411 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 5411
-
-
Handy, N.C.1
Cohen, A.J.2
-
6
-
-
0034387584
-
-
1432-881X 10.1007/s002140050031.
-
E. J. Baerends, Theor. Chem. Acc. 1432-881X 10.1007/s002140050031 103, 265 (2000).
-
(2000)
Theor. Chem. Acc.
, vol.103
, pp. 265
-
-
Baerends, E.J.1
-
7
-
-
50849086170
-
-
(Brill Academic, Leiden, The Netherlands), Vol.
-
W. Kutzelnigg, Lecture Series on Computer and Computational Sciences (Brill Academic, Leiden, The Netherlands, 2006), Vol. 6, pp. 23-62.
-
(2006)
Lecture Series on Computer and Computational Sciences
, vol.6
, pp. 23-62
-
-
Kutzelnigg, W.1
-
8
-
-
17744394268
-
-
0259-9791 10.1007/s10910-004-1465-5.
-
E. G. Valderrama and J. M. Ugalde, J. Math. Chem. 0259-9791 10.1007/s10910-004-1465-5 37, 211 (2005).
-
(2005)
J. Math. Chem.
, vol.37
, pp. 211
-
-
Valderrama, E.G.1
Ugalde, J.M.2
-
9
-
-
0035841952
-
-
0026-8976 10.1080/00268970110083564.
-
D. Cremer, Mol. Phys. 0026-8976 10.1080/00268970110083564 99, 1899 (2001).
-
(2001)
Mol. Phys.
, vol.99
, pp. 1899
-
-
Cremer, D.1
-
10
-
-
0035836323
-
-
0026-8976 10.1080/00268970010018431.
-
N. C. Handy and A. J. Cohen, Mol. Phys. 0026-8976 10.1080/ 00268970010018431 99, 403 (2001).
-
(2001)
Mol. Phys.
, vol.99
, pp. 403
-
-
Handy, N.C.1
Cohen, A.J.2
-
11
-
-
28844492655
-
-
0021-9606 10.1063/1.2135288.
-
A. J. Misquitta, R. Podeszwa, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 0021-9606 10.1063/1.2135288 123, 214103 (2005).
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 214103
-
-
Misquitta, A.J.1
Podeszwa, R.2
Jeziorski, B.3
Szalewicz, K.4
-
12
-
-
22944436471
-
-
0021-9606 10.1063/1.1834897.
-
S. Villaume, C. Daniel, A. Strich, A. Perera, and R. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1834897 122, 044313 (2005).
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 044313
-
-
Villaume, S.1
Daniel, C.2
Strich, A.3
Perera, A.4
Bartlett, R.5
-
15
-
-
84987102215
-
-
D. W. Smith, S. Jagannathan, and G. S. Handler, Int. J. Quantum Chem., Symp. 13, 103 (1979).
-
(1979)
Int. J. Quantum Chem., Symp.
, vol.13
, pp. 103
-
-
Smith, D.W.1
Jagannathan, S.2
Handler, G.S.3
-
16
-
-
26144450583
-
-
0163-1829 10.1103/PhysRevB.23.5048.
-
J. P. Perdew and A. Zunger, Phys. Rev. B 0163-1829 10.1103/PhysRevB.23. 5048 23, 5048 (1981).
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048
-
-
Perdew, J.P.1
Zunger, A.2
-
17
-
-
0001615884
-
-
1050-2947 10.1103/PhysRevA.33.804.
-
A. C. Pedroza, Phys. Rev. A 1050-2947 10.1103/PhysRevA.33.804 33, 804 (1986).
-
(1986)
Phys. Rev. A
, vol.33
, pp. 804
-
-
Pedroza, A.C.1
-
18
-
-
0007169135
-
-
0022-3654 10.1021/jp951023g.
-
J. Wang, L. A. Eriksson, B. G. Johnson, and R. J. Boyd, J. Phys. Chem. 0022-3654 10.1021/jp951023g 100, 5274 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5274
-
-
Wang, J.1
Eriksson, L.A.2
Johnson, B.G.3
Boyd, R.J.4
-
20
-
-
0037292470
-
-
1432-881X 10.1007/s00214-002-0398-y.
-
V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer, Theor. Chem. Acc. 1432-881X 10.1007/s00214-002-0398-y 109, 22 (2003).
-
(2003)
Theor. Chem. Acc.
, vol.109
, pp. 22
-
-
Polo, V.1
Gräfenstein, J.2
Kraka, E.3
Cremer, D.4
-
21
-
-
0034693474
-
-
0026-8976 10.1080/002689700424440.
-
Y. He, J. Gräfenstein, E. Kraka, and D. Cremer, Mol. Phys. 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
-
22
-
-
0037054670
-
-
0026-8976 10.1080/00268970110111788.
-
V. Polo, E. Kraka, and D. Cremer, Mol. Phys. 0026-8976 10.1080/00268970110111788 100, 1771 (2002).
-
(2002)
Mol. Phys.
, vol.100
, pp. 1771
-
-
Polo, V.1
Kraka, E.2
Cremer, D.3
-
23
-
-
0001392359
-
-
0009-2614 10.1016/0009-2614(94)00187-1.
-
F. de Proft and P. Geerlings, Chem. Phys. Lett. 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
-
24
-
-
0031591228
-
-
0009-2614 10.1016/S0009-2614(97)00386-2.
-
J. R. Flores, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97)00386-2 270, 427 (1997).
-
(1997)
Chem. Phys. Lett.
, vol.270
, pp. 427
-
-
Flores, J.R.1
-
25
-
-
22944464792
-
-
0021-9606 10.1063/1.1809605.
-
R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 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
-
26
-
-
0344288801
-
-
0020-7608 10.1002/(SICI)1097-461X(1996)60:4<875::AID-QUA10>3.0. CO;2-4.
-
M. Kohout and A. Savin, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1996)60:4<875::AID-QUA10>3.0.CO;2-4 60, 875 (1996).
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 875
-
-
Kohout, M.1
Savin, A.2
-
28
-
-
27944464542
-
-
0010-0765 10.1135/cccc20051157.
-
K. Jankowski, I. Grabowski, K. Nowakowski, and J. Wasilewski, Collect. Czech. Chem. Commun. 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
-
30
-
-
26844534384
-
-
0021-9606 10.1063/1.438955.
-
R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 0021-9606 10.1063/1.438955 72, 650 (1980).
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
31
-
-
33746614482
-
-
0021-9606 10.1063/1.456153.
-
T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning Jr., T.H.1
-
32
-
-
0007169135
-
-
0021-9606.
-
J. Wang, L. A. Eriksson, B. G. Johnson, and R. J. Boyd, J. Chem. Phys. 0021-9606 100, 5274 (1996).
-
(1996)
J. Chem. Phys.
, vol.100
, pp. 5274
-
-
Wang, J.1
Eriksson, L.A.2
Johnson, B.G.3
Boyd, R.J.4
-
33
-
-
65149086209
-
-
Ph.D. thesis, Nicholas Copernicus University.
-
K. Nowakowski, Ph.D. thesis, Nicholas Copernicus University, 2009.
-
(2009)
-
-
Nowakowski, K.1
-
34
-
-
65149094123
-
-
GAUSSIAN 03, Revision A.1 (Gaussian, Inc., Pittsburgh PA).
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision A.1 (Gaussian, Inc., Pittsburgh PA, 2003).
-
(2003)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
35
-
-
65149100465
-
-
ACES 2 Quantum Theory Project, University of Florida;, VMOL;, VPROPS;, ABACUS.
-
J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. A. Kucharski, S. R. Gwaltney, S. Beck, A. Balkova, D. E. Bernholdt, K. K. Baeck, P. Rozyczko, H. Sekino, C. Hober, and R. J. Bartlett, ACES 2 Quantum Theory Project, University of Florida; J. Almlöf and P. R. Taylor, VMOL; P. Taylor, VPROPS; T. Helgaker, H. J. Aa. Jensen, P. Jorgensen, J. Olsen, and P. R. Taylor, ABACUS.
-
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Nooijen, M.4
Perera, S.A.5
Szalay, P.G.6
Lauderdale, W.J.7
Kucharski, S.A.8
Gwaltney, S.R.9
Beck, S.10
Balkova, A.11
Bernholdt, D.E.12
Baeck, K.K.13
Rozyczko, P.14
Sekino, H.15
Hober, C.16
Bartlett, R.J.17
Almlöf, J.18
Taylor, P.R.19
Taylor, P.20
Helgaker, T.21
Aa. Jensen, H.J.22
Jorgensen, P.23
Olsen, J.24
Taylor, P.R.25
more..
-
36
-
-
0345491105
-
-
0163-1829 10.1103/PhysRevB.37.785.
-
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 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
-
37
-
-
0000189651
-
-
0021-9606 10.1063/1.464913.
-
A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.464913 98, 5648 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
38
-
-
0001847092
-
-
1050-2947 10.1103/PhysRevA.14.36.
-
J. D. Talman and W. F. Shadwick, Phys. Rev. A 1050-2947 10.1103/PhysRevA.14.36 14, 36 (1976).
-
(1976)
Phys. Rev. A
, vol.14
, pp. 36
-
-
Talman, J.D.1
Shadwick, W.F.2
-
40
-
-
0042325659
-
-
0040-5744 10.1007/BF01113514.
-
C. M. Hausden, R. Kobayashi, R. D. Amos, and N. C. Handy, Theor. Chim. Acta 0040-5744 10.1007/BF01113514 86, 25 (1993).
-
(1993)
Theor. Chim. Acta
, vol.86
, pp. 25
-
-
Hausden, C.M.1
Kobayashi, R.2
Amos, R.D.3
Handy, N.C.4
-
41
-
-
0041829383
-
-
0021-9606 10.1063/1.445296.
-
J. G. Harrison, J. Chem. Phys. 0021-9606 10.1063/1.445296 78, 4562 (1983).
-
(1983)
J. Chem. Phys.
, vol.78
, pp. 4562
-
-
Harrison, J.G.1
-
42
-
-
0000897831
-
-
0020-7608 10.1002/(SICI)1097-461X(1997)61:2<245::AID-QUA6>3.0.CO;2- W.
-
E. Ortiz-Henarejos and E. San-Fabián, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)61:2<245::AID-QUA6>3.0.CO;2-W 61, 245 (1997).
-
(1997)
Int. J. Quantum Chem.
, vol.61
, pp. 245
-
-
Ortiz-Henarejos, E.1
San-Fabián, E.2
-
44
-
-
0036509194
-
-
1050-2947 10.1103/PhysRevA.65.032515.
-
V. Karasiev and E. V. Ludena, Phys. Rev. A 1050-2947 10.1103/PhysRevA.65. 032515 65, 032515 (2002).
-
(2002)
Phys. Rev. A
, vol.65
, pp. 032515
-
-
Karasiev, V.1
Ludena, E.V.2
-
45
-
-
0002965562
-
-
in, edited by J. F. Dobson, G. Vignale, and M. P. Das (Plenum, New York),.
-
J. P. Perdew and M. Ernzerhof, in Electronic Density Functional Theory: Recent Progress, and New Directions, edited by, J. F. Dobson, G. Vignale, and, M. P. Das, (Plenum, New York, 1998), p. 31.
-
(1998)
Electronic Density Functional Theory: Recent Progress, and New Directions
, pp. 31
-
-
Perdew, J.P.1
Ernzerhof, M.2
-
46
-
-
11144255959
-
-
0021-9606 10.1063/1.470829.
-
A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.470829 104, 1040 (1996).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 1040
-
-
Becke, A.D.1
-
47
-
-
0034269273
-
-
1089-5639 10.1021/jp001061m.
-
O. V. Gritsenko, B. Ensing, P. R. T. Schipper, and E. J. Baerends, J. Phys. Chem. A 1089-5639 10.1021/jp001061m 104, 8558 (2000).
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 8558
-
-
Gritsenko, O.V.1
Ensing, B.2
Schipper, P.R.T.3
Baerends, E.J.4
-
50
-
-
65149093021
-
-
A Computational Chemistry Package for Parallel Computers, vol. Version 5.1 (Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA).
-
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P. -D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, K. Kendall, J. A. Nicols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Berhholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Srone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, A Computational Chemistry Package for Parallel Computers, vol. Version 5.1 (Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA, 2007).
-
(2007)
-
-
Bylaska, E.J.1
De Jong, W.A.2
Govind, N.3
Kowalski, K.4
Straatsma, T.P.5
Valiev, M.6
Wang, D.7
Apra, E.8
Windus, T.L.9
Hammond, J.10
Nichols, P.11
Hirata, S.12
Hackler, M.T.13
Zhao, Y.14
Fan, P.-D.15
Harrison, R.J.16
Dupuis, M.17
Smith, D.M.A.18
Nieplocha, J.19
Tipparaju, V.20
Krishnan, M.21
Wu, Q.22
Van Voorhis, T.23
Auer, A.A.24
Nooijen, M.25
Brown, E.26
Cisneros, G.27
Fann, G.I.28
Fruchtl, H.29
Garza, J.30
Hirao, K.31
Kendall, K.32
Nicols, J.A.33
Tsemekhman, K.34
Wolinski, K.35
Anchell, J.36
Berhholdt, D.37
Borowski, P.38
Clark, T.39
Clerc, D.40
Dachsel, H.41
Deegan, M.42
Dyall, K.43
Elwood, D.44
Glendening, E.45
Gutowski, M.46
Hess, A.47
Jaffe, J.48
Johnson, B.49
Ju, J.50
Kobayashi, R.51
Kutteh, R.52
Lin, Z.53
Littlefield, R.54
Long, X.55
Meng, B.56
Nakajima, T.57
Niu, S.58
Pollack, L.59
Rosing, M.60
Srone, G.61
Stave, M.62
Taylor, H.63
Thomas, G.64
Van Lenthe, J.65
Wong, A.66
Zhang, Z.67
more..
-
51
-
-
0037085811
-
-
0021-9606 10.1063/1.1445117.
-
I. Grabowski, S. Hirata, S. Ivanov, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1445117 116, 4415 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 4415
-
-
Grabowski, I.1
Hirata, S.2
Ivanov, S.3
Bartlett, R.J.4
|