GDMA can't find density in .fchk file

1

Psi4 1.3.2

I am trying to obtain .punch files to use in the Orient program, but it seems like the Psi4 GDMA program isn’t finding the density in the .fchk file.

my input file:

molecule mol {
0 1
O         0.0000000000    0.0000000000    0.1169882612
H        -0.7584121184    0.0000000000   -0.4679530448
H         0.7584121184    0.0000000000   -0.4679530448
}

set {
    basis         aug-cc-pvdz
}

energy, wfn = energy('pbe0', return_wfn=True)
psi4.fchk(wfn,"h2o.fchk")
gdma(wfn, datafile='control.dma')

My control.dma file:

Density PBE0
File h2o.fchk

Angstrom
Multipoles
  switch 4
  Limit 4
  Limit 4 H
  Radius H 0.325
  Punch  h2o.punch
Start

Finish

I get a file called error.msg that reads “PBE0 density not found”

Note that the following input runs successfully:

molecule mol {
0 1
O         0.0000000000    0.0000000000    0.1169882612
H        -0.7584121184    0.0000000000   -0.4679530448
H         0.7584121184    0.0000000000   -0.4679530448
}

set {
    basis         aug-cc-pvdz
}

energy, wfn = energy('pbe0', return_wfn=True)
gdma(wfn)

However then I don’t get a .punch file out of this calculation.

2

Did psi4 write the h2o.fchk successfully and does it contain the density field?

3

Yes it writes the h2o.fchk file. I don’t see anything that directly says “density” but there are MO coefficients.

I was able to fix my problem by getting rid of the “Density PBE0” line from my control.dma file. Not sure why I had that line in there since it seems like it doesn’t appear in the GDMA or Psi4 manual.