The spin degeneracy problem in the AMO method
- 1 July 1968
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 2 (4) , 433-444
- https://doi.org/10.1002/qua.560020402
Abstract
The use of different spin functions in the AMO method was investigated for benzene, the ring of six H atoms, and fulvene. The additional improvement in the energy obtained by the use of a linear combination of different spin functions is quite small for the singlet ground state. It is pointed out that there are great differences in energy between functions having the same spatial function but different spin functions.Keywords
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