April 6, 2018, 1:07pm
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.
April 10, 2018, 1:23pm
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?
April 10, 2018, 2:08pm
Unfortunately, yes! You can go ahead and put the new features that you want in psi4 in the developer’s wish list
April 10, 2018, 2:39pm
Thanks a lot
@ashutosh and @hokru. I cloned from github. Now it totally works!