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Natural molecular orbitals for two-component wavefunctions

(only module ridft and only if $soghf is set): In two-component calculations it is often useful to visualize natural molecular orbitals. In contrast to one-component calculations the occupation numbers are no longer close to zero, one or two, but can take any value between zero and two. Therefor

$natural orbitals file=natural
$natural orbital occupation file=natural

has to be set additionally to $soghf (also possible via define).
By setting

$pointval nmo 9

in control-file a gOpenMol-compatible file named nmo_9.plt is written.



TURBOMOLE M