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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
Abstract 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.