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UHF

$alpha shells and $beta shells

these two data groups specify the occupation of alpha and beta spin UHF MOs (syntax as any data group related with orbital occupation information, e.g. $closed shells)
Example:
$alpha shells
a      1-8                                    ( 1 )
b      1-2                                    ( 1 )
$beta shells
a      1-7                                    ( 1 )
b      1-3                                    ( 1 )
$uhf

directs the program to carry out a UHF run. $uhf overwrites closed-shell occupation specification.
$uhfmo_alpha and $uhfmo_beta

These two data groups contain the UHF MO vectors for alpha and beta spin respectively (same syntax as $scfmo).
$uhfmo_beta

see $uhfmo_alpha



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