CFOUR_QRHF_ORBITAL¶
By default, in QRHF calculations, electrons are removed from the highest occupied orbital in a symmetry block (symmetry block HOMO), while electrons are added to the lowest unoccupied orbital within a symmetry block (symmetry block LUMO). The purpose of the QRHF_ORBITAL keyword is to allow additional flexibility in choosing which orbitals will have their occupation numbers altered. The value of this keyword gives the offset with respect to the default orbital for the orbital which will be depopulated (or populated) in QRHF-CC calculations. For calculations involving more than one removal or addition of electrons, values are separated by commas and correspond to the CFOUR_QRHF_GENERAL input on a one-to-one basis. For example, specifying CFOUR_QRHF_GENERAL =2/-4, QRHF_ORBITAL=3/2 means that an electron will be added to the third lowest virtual in symmetry block 2 and another will be removed from the second highest occupied orbital in symmetry block 4. Examples given later in this manual further illustrate the QRHF input options and may help to clarify any confusion resulting from this documentation. (Default : 1)
Type: array
Default: No Default
