Next: 21.3.14 Transition moment calculations Up: 21.3 Options Previous: 21.3.12 Starting wavefunction

21.3.13 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.



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Sep 24, 2008