Recetny I was trying to plot DOS soectrum from optimized geometry struture of some drug molecule using GaussSum software. Though everything goes normal for most of the moelcules, some molecule shows three DOS soectrum which are Alpha, Beta and Total DOS spectrum. Can anyone explain me what does it mean by Alpha and Beta DOS spectrum? Thanks in advance!
Sunita Saharan
- Alpha (α) DOS: This represents the DOS for electrons with spin up (or one type of spin orientation).
- Beta (β) DOS: This represents the DOS for electrons with spin down (or the opposite spin orientation).
These terms come into play when the system being studied has unpaired electrons, leading to a need to distinguish between the two spin states. This is typical in systems with open-shell configurations, such as radicals, transition metals, or molecules with odd numbers of electrons.
- Total DOS: This is the sum of the Alpha and Beta DOS. It represents the overall density of states without considering the spin orientation of the electrons.
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