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Brief Description
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Hartree-Fock and DFT Calculations
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Exchange-Correlation Functionals Available
Contents
Index
Restricted Open-Shell Hartree-Fock
Subsections
Brief Description
One Open Shell
Example
More Than One Open Shell
A Half-filled shell and all spins parallel
Example:
Two-electron singlet coupling
Example:
Two open shells
Example 1:
Example 2:
Example 3:
Miscellaneous
Valence states
Totally symmetric singlets for 2 or (2n
ir
-2) electrons
Average of high-spin states
TURBOMOLE
