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65.2.7 Loading one-electron property operators

LOAD,name,OPER,opname,[isym],x,y,z

loads one-electron operator opname, where opname is a keyword specifying the operator (a component must be given). See section 6.13 for valid keys. isym is the total symmetry of the operator (default 1), and x,y,z is the origin of the operator. If the operator is not available yet in the operator record, it is automatically computed. The nuclear value is associated internally to name and also stored in variable OPNUC (this variable is overwritten for each operator which is loaded, but can be copied to another variable using the SET command. Note that the electronic part of dipole and quadrupole operators are multiplied by -1.



molpro@molpro.net 2018-04-20