Use of unrestricted hartree‐fock wave functions in RPA calculations | Zendy

Jordan K. D. | Zendy

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Use of unrestricted hartree‐fock wave functions in RPA calculations

Author(s) -

Jordan K. D.

Publication year - 2009

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560070756

Subject(s) - wave function , excitation , hartree–fock method , ground state , simple (philosophy) , physics , function (biology) , ultra high frequency , quantum electrodynamics , atomic physics , excitation function , quantum mechanics , telecommunications , philosophy , epistemology , evolutionary biology , computer science , biology

Simple RPA theory breaks down when there exists a UHF wave function of lower energy than the RHF ground‐state wave function. A UHF wave function as well as its projected form are used to investigate the excitation energies and transition moments within an RPA calculation on a frequently investigated two‐electron model for ethylene.

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