Questions tagged [expectation-values]
Questions about the calculations of expectations values (e.g. properties of a quantum mechanical system).
Equation (4) in Hohenberg-Kohn Paper
In their landmark paper of 1964, Inhomogeneous Electron Gas, Hohenberg and Kohn wrote down: We shall be considering a collection of an arbitrary number of electrons, enclosed in a large box and ...
In Molpro, how to calculate the orbital angular momentum?
I wish to calculate the values of the orbital angular momentum of excited electronic states, using Molpro. So $\langle L_x \rangle$, $\langle L_y \rangle$, and $\langle L_z \rangle$. (Specifically for ...
In Molpro, how do I get the two-electron operator for angular momentum from a CI calculation?
When I do a CASSCF calculation I can include the card expec2,lxx,lyy,lzz in order to calculate the two-electron operators (in the x, y, and z-directions) for ...