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16.7 Expectation values

EXPEC, $oper_1,oper_2,\ldots,oper_n$

Calculates expectation values for one-electron operators $oper_1$, $oper_2$, $\ldots$, $oper_n$. See section 6.13 for the available operators. By default, the dipole moments are computed. Normally, it is recommended to use the GEXPEC directive if expectation values for other operators are of interest. See section 6.13 for details.



molpro@molpro.net 2017-12-13