** Next:** Two-component Hartree-Fock and DFT
** Up:** Miscellaneous
** Previous:** Totally symmetric singlets for
** Contents**
** Index**

###

Average of high-spin states:
electrons in MO with

degenerate .

where:
,
(spin)
This covers most of the cases given above. A CSF results only if
since there
is a single high-spin CSF in these cases.

The last equations for and can be rewritten in many ways, the probably most concise form is

This applies to shells with one electron, one hole, the high-spin couplings of half-filled shells and those with one electron more ore less. For , , , and it represents the (weighted) average of high-spin cases: F + P for ,, F + P for , .

** Next:** Two-component Hartree-Fock and DFT
** Up:** Miscellaneous
** Previous:** Totally symmetric singlets for
** Contents**
** Index**
TURBOMOLE