-
6
-
-
0006735611
-
-
edited by D. P. Chong World Scientific, Singapore
-
M. E. Casida, in Recent Advances in Density Functional Methods, edited by D. P. Chong (World Scientific, Singapore, 1995), Part I, p. 115.
-
(1995)
Recent Advances in Density Functional Methods
, Issue.1 PART
, pp. 115
-
-
Casida, M.E.1
-
7
-
-
77956972092
-
-
Recent Developments and Applications of Modem Density Functional Theory, edited by J. M. Seminario, Elsevier Science, Amsterdam
-
M. E. Casida, in Recent Developments and Applications of Modem Density Functional Theory, edited by J. M. Seminario, Theoretical and Computational Chemistry Vol. 4 (Elsevier Science, Amsterdam, 1996), p. 391.
-
(1996)
Theoretical and Computational Chemistry
, vol.4
, pp. 391
-
-
Casida, M.E.1
-
8
-
-
0002301098
-
-
Density Functional Theory II, edited by R. F. Nalewajski Springer, Heidelberg, and references therein
-
E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory II, Springer Series in Topics in Current Chemistry, Vol. 181, edited by R. F. Nalewajski (Springer, Heidelberg, 1996), p. 81, and references therein.
-
(1996)
Springer Series in Topics in Current Chemistry
, vol.181
, pp. 81
-
-
Gross, E.K.U.1
Dobson, J.F.2
Petersilka, M.3
-
17
-
-
0042814627
-
-
Density Functional Theory, edited by E. K. U. Gross and R. M. Dreizler, Plenum, New York
-
E. K. U. Gross, C. A. Ullrich, and U. J. Gossmann, in Density Functional Theory, edited by E. K. U. Gross and R. M. Dreizler, NATO ASI Ser. Vol. B337 (Plenum, New York, 1995), p. 149.
-
(1995)
NATO ASI Ser.
, vol.B337
, pp. 149
-
-
Gross, E.K.U.1
Ullrich, C.A.2
Gossmann, U.J.3
-
20
-
-
0042313517
-
-
edited by J. F. Dobson, G. Vignale, and M. Das Plenum, New York
-
M. Petersilka, U. J. Gossmann, and E. K. U. Gross, in Proceedings of the Brisbane Workshop on Electron Density Functional Theory, edited by J. F. Dobson, G. Vignale, and M. Das (Plenum, New York, 1997).
-
(1997)
Proceedings of the Brisbane Workshop on Electron Density Functional Theory
-
-
Petersilka, M.1
Gossmann, U.J.2
Gross, E.K.U.3
-
22
-
-
0000174628
-
-
S. J. A. van Gisbergen, V. P. Osinga, R. van Leeuwen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 3142 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 3142
-
-
Van Gisbergen, S.J.A.1
Osinga, V.P.2
Van Leeuwen, R.3
Snijders, J.G.4
Baerends, E.J.5
-
23
-
-
0001262456
-
-
V. P. Osinga, S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 106, 5091 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5091
-
-
Osinga, V.P.1
Van Gisbergen, S.J.A.2
Snijders, J.G.3
Baerends, E.J.4
-
25
-
-
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
-
31
-
-
85007321310
-
-
THe program RESTDD is a standard Fortran90 code. It calculates dynamic polarizabilities, excitation energies, and oscillator strengths with methods A and B introduced in this work. The required input includes differences between the eigenvalues of all occupied or partially occupied KS orbitals, on one hand, and all unoccupied or partially unoccupied KS orbitals on the other, Coulomb integrals and integrals over the exchange-correlation kernel of pairs of auxiliary basis functions and of auxiliary basis functions with products of occupied (partially occupied) and unoccupied (partially unoccupied) KS orbitals. Those interested in using the program RESTDD should contact the authors, e-mail: goerling@theochem.tu-muenchen.de
-
THe program RESTDD is a standard Fortran90 code. It calculates dynamic polarizabilities, excitation energies, and oscillator strengths with methods A and B introduced in this work. The required input includes differences between the eigenvalues of all occupied or partially occupied KS orbitals, on one hand, and all unoccupied or partially unoccupied KS orbitals on the other, Coulomb integrals and integrals over the exchange-correlation kernel of pairs of auxiliary basis functions and of auxiliary basis functions with products of occupied (partially occupied) and unoccupied (partially unoccupied) KS orbitals. Those interested in using the program RESTDD should contact the authors, e-mail: goerling@theochem.tu-muenchen.de.
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-
-
-
32
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0004385928
-
-
Technische Universität München
-
PARAGAUSS 1.3, T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer, and N. Rösch, Technische Universität München, 1998.
-
(1998)
PARAGAUSS 1.3
-
-
Belling, T.1
Grauschopf, T.2
Krüger, S.3
Nörtemann, F.4
Staufer, M.5
Mayer, M.6
Nasluzov, V.A.7
Birkenheuer, U.8
Rösch, N.9
-
33
-
-
4243338572
-
-
Munich, February 1997, edited by R. Krahl and G. Wolf DLR, Berlin
-
N. Rösch, S. Krüger, T. Belling, F. Nörtemann, M. Staufer, C. Zenger, T. Grauschopf, in Statustagung des BMBF, Paralleles Höchstleistungsrechnen und seine Anwendungen, Munich, February 1997, edited by R. Krahl and G. Wolf (DLR, Berlin, 1997), p. 165.
-
(1997)
Statustagung des BMBF, Paralleles Höchstleistungsrechnen und Seine Anwendungen
, pp. 165
-
-
Rösch, N.1
Krüger, S.2
Belling, T.3
Nörtemann, F.4
Staufer, M.5
Zenger, C.6
Grauschopf, T.7
-
36
-
-
0000617607
-
-
S. M. Colwell, C. W. Murray, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 210, 261 (1993).
-
(1993)
Chem. Phys. Lett.
, vol.210
, pp. 261
-
-
Colwell, S.M.1
Murray, C.W.2
Handy, N.C.3
Amos, R.D.4
-
45
-
-
0000703066
-
-
and references therein
-
J. B. Foreman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992), and references therein.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 135
-
-
Foreman, J.B.1
Head-Gordon, M.2
Pople, J.A.3
Frisch, M.J.4
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