Multipole moments with density=current

1

Hello!

I am new to psi4.

I am trying to calculte the multipole moments up to hexadecapole for a molecule with ccsd, with the coupled cluster density.

I think I managed to do it for mp2 with the command:

E, wfn = prop(‘mp2’, properties=[“multipole(4)”], return_wfn=True)

But when trying to implement ccsd I get the message:

The following properties are not currently supported: [‘MULTIPOLE(4)’]

Is it just that the code is not advanced enough for what I need or is there any way around it?

Thanks in advance!

2

It means those are not implemented for the given method.

3

Dear hokru,

Thanks a lot for the quick responce!

So if I want to calculate the higher moments with the coupled cluster density?

Is it somehow possible similarly to density=current in gaussian?

4

It means those are not implemented for the given method.

I don’t understand why this wouldn’t be supported. If the property just needs an OPDM, why is it not supported? And if it needs more than an OPDM, why can we compute it from MP2?

So if I want to calculate the higher moments with the coupled cluster density?
Is it somehow possible similarly to density=current in gaussian?

I don’t understand your question. Are you trying to ask “is there any way around it?” again?

5

So after a few minutes of investigation, it looks like Psi is capable of the computaiton. There’s just an error in the driver logic somewhere… I’ve filed an issue, so our CC properties experts can get this fixed.

I’m afraid there’s not much you can do in the meantime.

6

This is very nice!

Thank you for the support!