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?
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.
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?
Unfortunately, yes! You can go ahead and put the new features that you want in psi4 in the developer’s wish list here.
Thanks a lot @ashutosh and @hokru. I cloned from github. Now it totally works!