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Volumn 110, Issue 2-12, 1999, Pages 2785-2799

Density- and density-matrix-based coupled Kohn-Sham methods for dynamic polarizabilities and excitation energies of molecules

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Indexed keywords


EID: 0037889247     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477922     Document Type: Article
Times cited : (120)

References (52)
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    • (1996) Theoretical and Computational Chemistry , vol.4 , pp. 391
    • Casida, M.E.1
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    • Density Functional Theory II, edited by R. F. Nalewajski Springer, Heidelberg, and references therein
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    • (1996) Springer Series in Topics in Current Chemistry , vol.181 , pp. 81
    • Gross, E.K.U.1    Dobson, J.F.2    Petersilka, M.3
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    • 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
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    • 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.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.