38.1.4 Specification of one-electron operators

The required operators are specified by code words. Optionally, the geometry or the nuclear centre at which the operator is computed can be specified.

For each operator, an input card of the following form is required:

code,centre,x,y,z,,factor

code specifies the property. The available operators are given in section 6.13.

The other parameters have the following meaning:

centre
row number of Z-matrix or atomic symbol defining the centre at which property shall be calculated; if centre$\ne 0$ you need not read in coordinates.
x,y,z
cartesian coordinates of the point (only if centre=0).
factor
the operator is multiplied by this factor. The default is factor=1 except for REL. In this cases proper factors for relativistic corrections are used unless factor is given. The two commas before factor are needed to preserve compatibility with Molpro96.


molpro@molpro.net 2018-09-25