-
3
-
-
0038034635
-
-
ed. J. Grotendorst, Forschungszentrum Jülich, 2nd edn.
-
P. J. Knowles, M. Schütz and H.-J. Werner, in Modern Methods and Algorithms in Quantum Chemistry, ed. J. Grotendorst, vol. 3, Forschungszentrum Jülich, 2nd edn., 2000.
-
(2000)
Modern Methods and Algorithms in Quantum Chemistry
, vol.3
-
-
Knowles, P.J.1
Schütz, M.2
Werner, H.-J.3
-
7
-
-
0037618360
-
-
M. Schütz, G. Hetzer and H.-J. Werner, J. Chem. Phys., 2001, 114, 661-681.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 661-681
-
-
Schütz, M.1
Hetzer, G.2
Werner, H.-J.3
-
9
-
-
0001135836
-
-
P. Ghosez, J. P. Michenaud and X. Gonze, Phys. Rev. B, 1998, 58, 6224.
-
(1998)
Phys. Rev. B
, vol.58
, pp. 6224
-
-
Ghosez, P.1
Michenaud, J.P.2
Gonze, X.3
-
10
-
-
33646667897
-
-
A. dal Corso, M. Posternak, R. Resta and A. Baldereschi, Phys. Rev. B, 1994, 50, 10715-10721.
-
(1994)
Phys. Rev. B
, vol.50
, pp. 10715-10721
-
-
Dal Corso, A.1
Posternak, M.2
Resta, R.3
Baldereschi, A.4
-
12
-
-
0036147401
-
-
Y. Noel, C. M. Zicovich-Wilson, B. Civalleri, Ph.D'Arco and R. Dovesi, Phys. Rev. B, 2001, 65, 14111.
-
(2001)
Phys. Rev. B
, vol.65
, pp. 14111
-
-
Noel, Y.1
Zicovich-Wilson, C.M.2
Civalleri, B.3
D'Arco, Ph.4
Dovesi, R.5
-
13
-
-
0035883560
-
-
P. Baranek, C. M. Zicovich-Wilson, C. Roetti. R. Orlando and R. Dovesi, Phys. Rev. B, 2001, 64, 125 102.
-
(2001)
Phys. Rev. B
, vol.64
, pp. 125102
-
-
Baranek, P.1
Zicovich-Wilson, C.M.2
Roetti, C.3
Orlando, R.4
Dovesi, R.5
-
18
-
-
0000505533
-
-
S. Dall'Olio, R. Dovesi and R. Resta, Phys. Rev. B, 1997, 56, 10105-10114.
-
(1997)
Phys. Rev. B
, vol.56
, pp. 10105-10114
-
-
Dall'Olio, S.1
Dovesi, R.2
Resta, R.3
-
20
-
-
0035578254
-
-
C. M. Zicovich-Wilson, R. Dovesi and V. R. Saunders, J. Chem. Phys., 2001, 115, 9708-9719.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 9708-9719
-
-
Zicovich-Wilson, C.M.1
Dovesi, R.2
Saunders, V.R.3
-
21
-
-
50849139951
-
-
V. P. Smirnov, R. A. Evarestov and D. E. Usvyat, Int. J. Quantum Chem., 2002, 88, 642-651.
-
(2002)
Int. J. Quantum Chem.
, vol.88
, pp. 642-651
-
-
Smirnov, V.P.1
Evarestov, R.A.2
Usvyat, D.E.3
-
22
-
-
0037080915
-
-
C. M. Zicovich-Wilson, A. Bert, C. Roetti, R. Dovesi and V. R. Saunders, J. Chem. Phys., 2002, 116, 1120-1127.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 1120-1127
-
-
Zicovich-Wilson, C.M.1
Bert, A.2
Roetti, C.3
Dovesi, R.4
Saunders, V.R.5
-
23
-
-
0003867643
-
-
Università di Torino, Torino
-
CRYSTAL98 User's Manual. V. R. Saunders, R. Dovesi, C. Roetti, R. O. M. Causa, N. M. Harrison and C. M. Zicovich-Wilson. Università di Torino, Torino, 1998.
-
(1998)
CRYSTAL98 User's Manual
-
-
Saunders, V.R.1
Dovesi, R.2
Roetti, C.3
Causa, R.O.M.4
Harrison, N.M.5
Zicovich-Wilson, C.M.6
-
26
-
-
2442617487
-
-
J. S. Binkley, J. A. Pople and W. J. Hehre, J. Am. Chem. Soc., 1980, 102, 939.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 939
-
-
Binkley, J.S.1
Pople, J.A.2
Hehre, W.J.3
-
27
-
-
0005396999
-
-
M. S. Gordon, J. S. Binkley, J. A. Pople, W. J. Pietro and W. J. Hehre, J. Am. Chem. Soc., 1982, 104, 2997.
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 2997
-
-
Gordon, M.S.1
Binkley, J.S.2
Pople, J.A.3
Pietro, W.J.4
Hehre, W.J.5
-
28
-
-
0011965942
-
-
W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. DeFrees, J. A. Pople and J. S. Binkley, J. Am. Chem. Soc., 1982, 104, 5039.
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 5039
-
-
Pietro, W.J.1
Francl, M.M.2
Hehre, W.J.3
DeFrees, D.J.4
Pople, J.A.5
Binkley, J.S.6
-
29
-
-
0345616537
-
-
The CRYSTAL 98 web page, 1998
-
The CRYSTAL 98 web page, 1998, http://www.crystal.unito.it/.
-
-
-
-
30
-
-
36149037243
-
-
R. Orlando, R. Dovesi, C. Roetti and V. Saunders, J. Phys. Condens. Matter, 1990, 2, 7769-7789.
-
(1990)
J. Phys. Condens. Matter
, vol.2
, pp. 7769-7789
-
-
Orlando, R.1
Dovesi, R.2
Roetti, C.3
Saunders, V.4
-
32
-
-
0002999684
-
-
ed. P.-O. Löwdin, Academic Press, New York
-
S. F. Boys, in Quantum Theory of Atoms, Molecules and the Solid State. A Tribute to John C. Slater, ed. P.-O. Löwdin, Academic Press, New York, 1966, pp. 253-262.
-
(1966)
Quantum Theory of Atoms, Molecules and the Solid State. A Tribute to John C. Slater
, pp. 253-262
-
-
Boys, S.F.1
-
38
-
-
0001755491
-
-
I. Souza, T. Wilkens and R. M. Martin, Phys. Rev. B, 2000, 62, 1666-1683.
-
(2000)
Phys. Rev. B
, vol.62
, pp. 1666-1683
-
-
Souza, I.1
Wilkens, T.2
Martin, R.M.3
-
40
-
-
0345491105
-
-
C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
42
-
-
4243943295
-
-
J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 1996, 77, 3865.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
44
-
-
0000216001
-
-
S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 1980, 58, 1200.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
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