Quadratic response functions for a multiconfigurational self-consistent field wave function
1992; American Institute of Physics; Volume: 97; Issue: 2 Linguagem: Inglês
10.1063/1.463245
ISSN1520-9032
AutoresHinne Hettema, Hans Jørgen Aa. Jensen, Poul Jo rgensen, Jeppe Olsen,
Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoWe describe an efficient implementation of the quadratic response function for a multiconfiguration self-consistent field reference wave function. The quadratic response function determines the hyperpolarizability and its residues determine the two-photon transition matrix elements and the transition matrix elements between excited states. We report sample calculations for the hyperpolarizability of Ne and for the two-photon transition matrix elements of Ne and H2.
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