The sample 'scf-response1' gives errors

1

There is an example in the psi4/samples directory on github named scf-response1. I installed Psi4 1.1 binary using Conda and other examples work. First of all i get the error

NameError: name ‘properties’ is not defined

when changing to ‘properties’ to ‘prop’ then

ValidationError: OEProp: Feature ‘DIPOLE_POLARIZABILITIES’ is not recognized

I would want to do these kinds of response calculations, especially for some correlated method like DF-MP2 or CC2.

Are these features not implemented or am I doing something wrong?

2

I think you need to update your psi4 as this problem was fixed by Daniel Smith via this pull request.
There is no density-fitted linear response code right now in psi4 but DF-CC2 linear
response is surely in our TODO list. However, you could run the conventional
CC2 response, checkout this and this for an example.

3

Do I need to clone Psi4 from github to get those/such changes? Seems like there are no conda updates for Psi4. Are the quadrupole polarizabilities only implemented for scf at this point?

4

You can switch to the dev channel in conda and get a more recent version

http://psicode.org/psi4manual/master/conda.html#how-to-update-a-psi4-binary

5

Unfortunately, yes! You can go ahead and put the new features that you want in psi4 in the developer’s wish list here.

6

Thanks a lot @ashutosh and @hokru. I cloned from github. Now it totally works!