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Configuration interaction methods for improving unrestricted Hartree-Fock spin densities |
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| Authors: | A Terry Amos Donald R Beck Ian L Cooper |
| Institution: | (1) Department of Mathematics, The University, Nottingham, UK;(2) Theoretical Chemistry Institute, National Hellenic Research Foundation, Athens, Greece;(3) School of Chemistry, The University, Newcastle-upon-Tyne, UK |
| Abstract: | Limited Configuration Interaction wave functions based on Unrestricted Hartree-Fock natural orbitals are found to be easy to compute and to give much more satisfactory spin densities than are provided by techniques currently in use. |
| Keywords: | UHF spin densities CI method for improving |
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