Q-Chem 4.3 User’s Manual

3.16 User-Defined Occupied Guess Orbitals ($occupied and
$swap_occupied_virtual)

It is sometimes useful for the occupied guess orbitals to be other than the lowest $N_{\alpha }$ (or $N_{\beta }$) orbitals. Q-Chem allows the occupied guess orbitals to be defined using the $occupied keyword. The user defines occupied guess orbitals by listing the alpha orbitals to be occupied on the first line, and beta on the second. Alternatively, orbital choice can be controlled by the $swap_occupied_virtualkeyword. See Section 4.4.4.