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The problem of the partial inclusion of electron correlation effects has been considered in the framework of the unrestricted Hartree-Fock method. The calculation of the electronic structure of the [Ti2O9]12- cluster is performed. The results obtained demonstrate that, in some cases, a major part of static correlation effects can be taken into account in the unrestricted Hartree-Fock approximation. The influence of these effects on the local characteristics of crystals is analyzed.
Original language | English |
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Pages (from-to) | 59-64 |
Number of pages | 6 |
Journal | Physics of the Solid State |
Volume | 42 |
Issue number | 1 |
DOIs | |
State | Published - Jan 2000 |
ID: 84356251