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QRHFLOC The offset for orbitals which are involved in the QRHF orbital occupation alteration. For depopulation calculations, a value of 1 indicates the occupied orbital with the largest eigenvalue in the symmetry block; larger values give offsets with respect to the Fermi level. For electron addition, 1 refers to the lowest unoccupied orbital within the symmetry block, and larger values give offsets as above.

Data type: floating point. Dimension: QRHFTOT. Written by: xjoda.

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Page last modified on June 10, 2011, at 03:06 AM
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