Total DF-MP2 Density in the fchk file

[qasim]

Dear users,

Psi4 (version: psi4-1.4a2.dev66+6e6) doesn’t write “Total DF-MP2 Density” to the fchk file when I use the below input file. How can I get the “Total DF-MP2 Density” in the fchk file?

molecule ABC {
0 1

# molecule coordinates ...

no_com
no_reorient
units angstrom
}

set {
 basis    aug-cc-pVTZ
 scf_type df
 guess    sad
}
grad, wfn = gradient ('mp2', return_wfn = True)
fchk_writer = psi4.FCHKWriter(wfn)
fchk_writer.write ('molecule.fchk')

[hokru]

Any chance for you to update your psi4?
Then you should get the ‘Total CC Density’ label as a catch-them-all label for post-scf methods.
The MP2 density in the file will be correct, but the SCF density will be something else (natural MP2 orbitals)

I am currently working on a patch that will fix this and multiple other issues with the FCHK files.

[qasim]

Hi,

Which version of the Psi4 should I install? Can you please provide me a link for that? And will it give me the “Total DF-MP2 Density” in the fchk file?

[hokru]

It seems you are already using the development version from conda.

In that case run conda update psi4 -c psi4/labe/dev to get the upgrade.
My patch is not yet included.

[qasim]

Do the older versions of Psi4 write the “Total DF-MP2 Density” to the fchk file? Maybe I should install an old version of Psi4?

[qasim]

I installed Psi4-1.2.1 from http://vergil.chemistry.gatech.edu/nu-psicode/install-v1.2.1.html. It writes the “Total DF-MP2 Density” to the fchk file. Tested it.