38.1 The property program

The property program allows the evaluation of one-electron operators and expectation values. Normally, the operators are computed automatically when using the global GEXPEC directive (see section 6.13) or the EXPEC or TRAN commands in the SCF, MCSCF, and CI programs. The explicit use of the property program is only necessary in the rare case that the user is interested in an orbital analysis of the properties.


molpro@molpro.net 2019-08-22