Questions tagged [mrci]

Questions about calculations with Multi-Reference Configuration Interaction (MRCI) methods.

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Calculating wave-function overlap in MOLPRO

Is it possible to somehow calculate the inner product (or overlap) between the electronic wave-functions of excited states in Molpro? What I want to do is to compare the electronic wave-functions that ...
stack-delay's user avatar
12 votes
2 answers

What are the references in multi-reference methods?

After reading What exactly is meant by 'multi-configurational' and 'multireference'? I still don't understand what the multiple "references" are. I understand that you can for example use a ...
M0M0's user avatar
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5 votes
1 answer

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 ...
stack-delay's user avatar
8 votes
1 answer

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 ...
stack-delay's user avatar