Monatomic hydrogen crashes double-hybrid DFT

[gibacic]

With psi4 v1.3.2, the following input:

molecule H {
0 2
H 0 0 0
}

memory 32 GB
set reference uks

set basis def2-qzvpp
E = energy('dsd-blyp')

gives the following error:

    $ psi4 -i H.input -o H.bug.output
Traceback (most recent call last):
  File "/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/psi4/1.3.2/bin/psi4", line 287, in <module>
    exec(content)
  File "<string>", line 27, in <module>
  File "/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/psi4/1.3.2/lib//python3.8/site-packages/psi4/driver/driver.py", line 556, in energy
    wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
  File "/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/psi4/1.3.2/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py", line 2018, in run_scf
    dfmp2_wfn.compute_energy()

RuntimeError: 
Fatal Error: There are no occupied orbitals with beta spin.
Error occurred in file: /tmp/ebuser/avx2/PSI4/1.3.2/iomkl-2020a/psi4-1.3.2/psi4/src/psi4/dfmp2/mp2.cc on line: 196
The most recent 5 function calls were:



Printing out the relevant lines from the Psithon --> Python processed input file:
    core.IO.set_default_namespace("H")
    core.set_memory_bytes(32000000000)
    
    core.set_global_option("REFERENCE", "uks")
    core.set_global_option("BASIS", "def2-qzvpp")
--> E = energy('dsd-blyp')

Is there a workaround?

EDIT: for posterity, I’ve edited the input and corresponding output to be a minimum example to reproduce this bug.

[jmisiewicz]

This is fixed in 1.4, and we have no workarounds in 1.3. Our release candidate one is up on conda, and release candidate two is going up, but if you need official releases only, you’ll just have to wait.

And for future, please keep your input files as simple as possible when reporting a bug. The geometry optimization, molden files, and dispersion corrections are beside the point.

[gibacic]

Alright, I’ll talk to the administrators about getting a release candidate built in my home directory.

And noted, wasn’t sure if this was a known bug or not.