20.3.13 One electron properties

EXPEC,oper$_1$,oper$_2$,oper$_3$,...;

After the wavefunction determination, calculate expectation values for one-electron operators oper$_i$. See section 6.13 for the available operators and their keywords. In multi-state calculations or in projected calculations, also the transition matrix elements are calculated.



molpro@molpro.net 2018-12-09