-
13
-
-
0002851019
-
-
edited by P. E. Ziesche and H. Eschrig, Academie Verlag, Berlin
-
PW91 kinetic energy functional is obtained from the PW91 exchange functional [Perdew and Wang, in Electronic Structure of Solids '91, edited by P. E. Ziesche and H. Eschrig, (Academie Verlag, Berlin, 1991), p. 11.] using the route proposed by Lee, Lee, and Parr [Lee et al., Phys. Rev. A 44, 768 (1991)].
-
(1991)
Electronic Structure of Solids '91
, pp. 11
-
-
Perdew1
Wang2
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14
-
-
0000211722
-
-
PW91 kinetic energy functional is obtained from the PW91 exchange functional [Perdew and Wang, in Electronic Structure of Solids '91, edited by P. E. Ziesche and H. Eschrig, (Academie Verlag, Berlin, 1991), p. 11.] using the route proposed by Lee, Lee, and Parr [Lee et al., Phys. Rev. A 44, 768 (1991)].
-
(1991)
Phys. Rev. A
, vol.44
, pp. 768
-
-
Lee1
-
15
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-
85033163921
-
-
Ph.D. Thesis, Université de Montréal
-
A. St-Amant, Ph.D. Thesis, Université de Montréal (1992).
-
(1992)
-
-
St-Amant, A.1
-
17
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-
18144378706
-
-
PW86 kinetic energy functional is obtained from the PW86 exchange functional [Perdew and Wang, Phys. Rev. B 33, 8800 (1986)] using the route proposed by Lee, Lee, and Parr [Lee et al., Phys. Rev. A 44, 768 (1991)].
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8800
-
-
Perdew1
Wang2
-
18
-
-
0000211722
-
-
PW86 kinetic energy functional is obtained from the PW86 exchange functional [Perdew and Wang, Phys. Rev. B 33, 8800 (1986)] using the route proposed by Lee, Lee, and Parr [Lee et al., Phys. Rev. A 44, 768 (1991)].
-
(1991)
Phys. Rev. A
, vol.44
, pp. 768
-
-
Lee1
-
21
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36449007241
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F. Sim, D. R. Salahub, S. Chin, and M. Dupuis, J. Chem. Phys. 95, 4317 (1991).
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 4317
-
-
Sim, F.1
Salahub, D.R.2
Chin, S.3
Dupuis, M.4
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22
-
-
0001042824
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-
F. Sim, A. St-Amant, I. Papai, and D. R. Salahub, J. Am. Chem. Soc. 114, 4391 (1992).
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 4391
-
-
Sim, F.1
St-Amant, A.2
Papai, I.3
Salahub, D.R.4
-
23
-
-
0001470765
-
-
The (6311/311/1) coefficients correspond to the 6-31+G* basis set. The coefficients of the auxiliary basis sets (5,2;5,2) constructed as in [N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992)] taken from the standard input file of the program deMon.
-
(1992)
Can. J. Chem.
, vol.70
, pp. 560
-
-
Godbout, N.1
Salahub, D.R.2
Andzelm, J.3
Wimmer, E.4
-
31
-
-
0000511868
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-
G. Blake, K. L. Busarow, R. C. Cohen, K. B. Laughline, Y. T. Lee, and R. J. Saykally, J. Chem. Phys. 89, 6577 (1988).
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 6577
-
-
Blake, G.1
Busarow, K.L.2
Cohen, R.C.3
Laughline, K.B.4
Lee, Y.T.5
Saykally, R.J.6
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34
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0000439058
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B. A. Wofford, M. E. Eliades, S. G. Lieb, and J. W. Bevan, J. Chem. Phys. 87, 5674 (1987).
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5674
-
-
Wofford, B.A.1
Eliades, M.E.2
Lieb, S.G.3
Bevan, J.W.4
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