64.5 Defining offsets in the output set (OFFSET)


Sets offsets in the output vector for symmetries 1 to 8. In subsequent MOVE or ADD commands, the input vectors are moved to the locations iof$_i$+1 in the output vectors. The offset for individual ADD or MOVE commands can be modified by the parameter ioff on these cards. This card should immediately follow the orbital directive to which it applies. Generally, this card is only needed if the dimensions of input and output vectors are not identical.

If the dimensions of the input orbital sets are smaller than the current basis dimension, the offsets are determined automatically in the following way: each time an orbital set is read in, the previous input orbital dimensions are added to the offsets. Hence, this works correctly if the orbital sets are given in the correct order and if the individual dimensions add up to the current total dimension. If this is not the case, the offsets should be specified on an OFFSET card which must follow the orbital directive.

molpro@molpro.net 2019-07-16