Jonathon Misiewicz
Jonathon Misiewicz
It would take me at least an hour and probably longer to figure out what the state of JK is, with all these PRs. I concede that your work may...
@loriab Does this issue still need to be open?
@wangyingxie Hi, I'm a Psi developer. The correct code is the _second_ piece you posted (for a closed-shell system). If there are 5 alpha electrons, then they are numbered 0,...
Unless there's a question about _Psi4 specifically_, I'm going to close this shortly. Tibor is quite correct that this is better as a stack exchange question.
@loriab Can we close this? I think this is wrapped up by now.
"blocked" tag removed.
What level of detail do you want? L2 computes operator derivatives by exploiting translational invariance. The operator derivative is then just the opposite of the sum of all the Gaussian...
Can you give me an example of TDDFT using finite difference gradients? I have the vague memory that I got an error the last time I tried that.
Could you elaborate on your use case? We wrote cube files mainly for _visualization_, but it sounds like you're using them for something else.
I'll review after merge conflicts are fixed. Sorry @AlexHeide, I probably caused them.