Hamiltonian for the orbitals of general multiconfigurational self consistent field wave functions |
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| Authors: | Yasuyuki Ishikawa W. H. Eugen Schwarz |
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| Affiliation: | (1) Theoretische Chemie, Universität Siegen, D-5900 Siegen 21, Federal Republic of Germany |
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| Abstract: | The variational conditions for the orbitals of general multiconfigurational SCF wave functions are coupled in a unique way to construct a one-electron Hamiltonian with which one can determine all the occupied orbitals. Properties and application of the one-electron Hamiltonian in the relativistic framework are also discussed. |
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| Keywords: | SCF-Theory |
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