TDFreezeOrbitals
TDFreezeOrbitals
Section Time-Dependent
Type integer
Default 0
(Experimental) You have the possibility of "freezing" a number of orbitals during a time-propagation.
The Hartree and exchange-correlation potential due to these orbitals (which
will be the lowest-energy ones) will be added during the propagation, but the orbitals
will not be propagated.
Options:
- sae:
Single-active-electron approximation. This option is only valid for time-dependent
calculations (CalculationMode = td). Also, the nuclei should not move.
The idea is that all orbitals except the last one are frozen. The orbitals are to
be read from a previous ground-state calculation. The active orbital is then treated
as independent (whether it contains one electron or two) -- although it will
feel the Hartree and exchange-correlation potentials from the ground-state electronic
configuration.
It is almost equivalent to setting TDFreezeOrbitals = N-1, where N is the number of orbitals, but not completely.