I would like to make a cube file for generalized density computed at ccsd or mp2. Is there a way to do so?
Due to some flawed internal logic PSI4 does not have cube densities for all method available where it can compute densities.
We do have RHF-DF-MP2 and R/UHF-CONV-CCSD[(T)] densities. No unrestricted MP2 density!
The general way would be like this:
set cubeprop_tasks ['density'] e, wfn = properties('mp2', return_wfn=True) # requests a density calculation cubeprop(wfn) # prints Da/Db/Ds/Dt.cube files containing the alpha/beta/spin/total density
Oh, that is all I needed. It run for ccsd but how do I do the same thing for ccsd(t)? For ccsd(t) density, I got error by writing
set cubeprop_tasks ['density'] e, wfn = properties('ccsd(t)', return_wfn=True) cubeprop(wfn)
Thank you very much!!
Thank you very much. It worked!