Computational Chemistry 4.10 - Restricted Determinants
Short lecture on spin restricted determinants for N-electron wavefunctions.
In a restricted Slater determinant each electron must have a matching electron with the same spatial orbital and the opposite spin function (alpha, beta). This is best applied to a closed shell system, where it simplifies the analysis, equations, and computation of molecular properties. By contrast, an unrestricted determinant allows each electron to have an independent spatial orbital, whether or not there is a corresponding spin-paired electron. This is most frequently applied to open-shell systems which are more complex due to the unequal interactions of alpha and beta electrons due to a non-equal number of each. A restricted Slater determinant can be indicated with spatial orbitals only, and a bar above to represent the beta electrons. Additionally there are restricted open-shell determinants, which will not be discussed further in this course.
Notes Slide: https://i.imgur.com/xCzg7Ro.png
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