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20.4.13 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 4.13 for the available operators and their keywords. In multi-state calculations or in projected calculations, also the transition matrix elements are calculated.



P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000