-
1
-
-
0008813837
-
-
M V. Wolkin, J. Jorne, P M. Fauchet, G. Allen, and C. Delerue, Phys. Rev. Lett.82, 197 (1999).
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 197
-
-
Wolkin, M.V.1
Jorne, J.2
Fauchet, P.M.3
Allen, G.4
Delerue, C.5
-
4
-
-
0003776422
-
-
World Scientific, Singapore, and
-
B L. Hammond, W A. Lester, Jr., and P J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994).
-
(1994)
Monte Carlo Methods in Ab Initio Quantum Chemistry
-
-
Hammond, B.L.1
Lester, W.A.2
Reynolds, P.J.3
-
5
-
-
0035529353
-
-
W M C. Foulkes, L. Mitas, R J. Needs, and G. Rajagopal, Rev. Mod. Phys.73, 33 (2001).
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 33
-
-
Foulkes, W.M.C.1
Mitas, L.2
Needs, R.J.3
Rajagopal, G.4
-
7
-
-
0000786797
-
-
R M. Grimes, B L. Hammond, P J. Reynolds, and W A. Lester, Jr., J. Chem. Phys.85, 4749 (1986).
-
(1986)
J. Chem. Phys.
, vol.85
, pp. 4749
-
-
Grimes, R.M.1
Hammond, B.L.2
Reynolds, P.J.3
Lester, W.A.4
-
11
-
-
0000703066
-
-
J B. Foresman, M. Head-Gordon, J A. Pople, and M J. Frisch, J. Phys. Chem.96, 135 (1992).
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 135
-
-
Foresman, J.B.1
Head-Gordon, M.2
Pople, J.A.3
Frisch, M.J.4
-
12
-
-
85038275759
-
-
See, for example, W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, 2nd ed. (Cambridge University, Cambridge, England, 1992), p. 65
-
See, for example, W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes: The Art of Scientific Computing, 2nd ed. (Cambridge University, Cambridge, England, 1992), p. 65.
-
-
-
-
15
-
-
85038310460
-
-
R.J. Needs, G. Rajagopal, M.D. Towler, P.R.C. Kent, and A.J. Williamson, version 1.0 User’s Manual (University of Cambridge, Cambridge, 2000)
-
R.J. Needs, G. Rajagopal, M.D. Towler, P.R.C. Kent, and A.J. Williamson, CASINO version 1.0 User’s Manual (University of Cambridge, Cambridge, 2000).
-
-
-
-
18
-
-
36549104649
-
-
J. Chem. Phys.B L. Hammond, P J. Reynolds, and W A. Lester, Jr., 87, 1130 (1987);
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 1130
-
-
Hammond, B.L.1
Reynolds, P.J.2
Lester, W.A.3
-
20
-
-
0000358063
-
-
B P. Pullen, A T. Carlson, W E. Moddeman, G K. Schweitzer, W E. Bull, and F A. Grimm, J. Chem. Phys.53, 768 (1970).
-
(1970)
J. Chem. Phys.
, vol.53
, pp. 768
-
-
Pullen, B.P.1
Carlson, A.T.2
Moddeman, W.E.3
Schweitzer, G.K.4
Bull, W.E.5
Grimm, F.A.6
-
21
-
-
85038282158
-
-
W.C. Price, (Institute of Petroleum, London, 1968), p. 221
-
W.C. Price, Molecular Spectroscopy, Conference Proceedings (Institute of Petroleum, London, 1968), p. 221.
-
-
-
-
22
-
-
33847798915
-
-
H. Bock, W. Ensslin, F. Fehér, and R. Freund, J. Am. Chem. Soc.98, 668 (1976).
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 668
-
-
Bock, H.1
Ensslin, W.2
Fehér, F.3
Freund, R.4
-
23
-
-
0035120981
-
-
J. Grossman, M. Rohlfing, L. Mitas, S G. Louie, and M L. Cohen, Phys. Rev. Lett.86, 472 (2001).
-
(2001)
Phys. Rev. Lett.
, vol.86
, pp. 472
-
-
Grossman, J.1
Rohlfing, M.2
Mitas, L.3
Louie, S.G.4
Cohen, M.L.5
-
24
-
-
85038316846
-
-
For (formula presented) we have chosen to study the third bright singlet obtained from the CIS calculations because the oscillator strengths of the first two are extremely small. Within CIS the energy of the lowest weakly allowed transition is 0.7 eV lower than the one reported in Fig. 11
-
For (formula presented) we have chosen to study the third bright singlet obtained from the CIS calculations because the oscillator strengths of the first two are extremely small. Within CIS the energy of the lowest weakly allowed transition is 0.7 eV lower than the one reported in Fig. 11.
-
-
-
-
26
-
-
21144467194
-
-
L. Chantranupong, G. Hirsch, R J. Buenker, and M A. Dillon, Chem. Phys.170, 167 (1993).
-
(1993)
Chem. Phys.
, vol.170
, pp. 167
-
-
Chantranupong, L.1
Hirsch, G.2
Buenker, R.J.3
Dillon, M.A.4
-
28
-
-
0000287603
-
-
M E. Casida, C. Jamorski, K C. Casida, and D R. Salahub, J. Chem. Phys.108, 4439 (1998).
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4439
-
-
Casida, M.E.1
Jamorski, C.2
Casida, K.C.3
Salahub, D.R.4
-
29
-
-
85038320600
-
-
F. Fehér, (West-Deutscher Verlag, Köln, 1977)
-
F. Fehér, Molekülspektroskopische Untersuchungen auf dem Gebiet der Silane und der Heterocyclischen Sulfane, Forschungsbericht des Landes Nordrhein-Westfalen (West-Deutscher Verlag, Köln, 1977).
-
-
-
-
30
-
-
85038311240
-
-
We define a contribution to be significant if the square of the coefficient (formula presented) in Eq. (1) (adding contributions from degenerate states) is greater than 5% of the total weight
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We define a contribution to be significant if the square of the coefficient (formula presented) in Eq. (1) (adding contributions from degenerate states) is greater than 5% of the total weight.
-
-
-
-
31
-
-
0000714133
-
-
A J. Williamson, R Q. Hood, R J. Needs, and G. Rajagopal, Phys. Rev. B57, 12 140 (1998).
-
(1998)
Phys. Rev. B
, vol.57
, pp. 12 140
-
-
Williamson, A.J.1
Hood, R.Q.2
Needs, R.J.3
Rajagopal, G.4
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