Polarizability Error & Radical Anion

I am trying to calculate the polarizability for a radical anion using:

psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES", "MULLIKEN_CHARGES", "DIPOLE"])

And with:

set reference uks

I have no problem optimizing this structure at the same level theory and reference, but for the property calculations, I get the errors:


    Dipole polarizabilities

Traceback (most recent call last):
  File "/data/Apps/anaconda3/bin/psi4", line 287, in <module>
    exec(content)
  File "<string>", line 54, in <module>
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 816, in properties
    return driver_cbs._cbs_gufunc(properties, lowername, ptype='properties', **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver_cbs.py", line 1949, in _cbs_gufunc
    ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 826, in properties
    wfn = procedures['properties'][lowername](lowername, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_property
    print_lvl = (core.get_global_option("PRINT") + 1))
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/response/scf_response.py", line 176, in cpscf_linear_response
    responses = wfn.cphf_solve(vectors, *params)

RuntimeError: 
Fatal Error: UHF::onel_Hx expect incoming vector to alternate A/B
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/libscf_solver/uhf.cc on line: 557
The most recent 5 function calls were:




Printing out the relevant lines from the Psithon --> Python processed input file:
    core.IO.set_default_namespace("mol")
    core.set_global_option("SCF_TYPE", "df")
    core.set_global_option("BASIS", "aug-cc-pVTZ")
    core.set_global_option("REFERENCE", "uks")
    set_num_threads(64)
--> psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES", "MULLIKEN_CHARGES", "DIPOLE"])
    mol.print_out()
    print_variables()

    Psi4 stopped on: Tuesday, 03 August 2021 01:50PM
    Psi4 wall time for execution: 0:35:44.85

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
Traceback (most recent call last):
  File "/data/Apps/anaconda3/bin/psi4", line 287, in <module>
    exec(content)
  File "<string>", line 54, in <module>
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 816, in properties
    return driver_cbs._cbs_gufunc(properties, lowername, ptype='properties', **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver_cbs.py", line 1949, in _cbs_gufunc
    ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 826, in properties
    wfn = procedures['properties'][lowername](lowername, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_property
    print_lvl = (core.get_global_option("PRINT") + 1))
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/response/scf_response.py", line 176, in cpscf_linear_response
    responses = wfn.cphf_solve(vectors, *params)

RuntimeError: 
Fatal Error: UHF::onel_Hx expect incoming vector to alternate A/B
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/libscf_solver/uhf.cc on line: 557
The most recent 5 function calls were:



Printing out the relevant lines from the Psithon --> Python processed input file:
    core.IO.set_default_namespace("mol")
    core.set_global_option("SCF_TYPE", "df")
    core.set_global_option("BASIS", "aug-cc-pVTZ")
    core.set_global_option("REFERENCE", "uks")
    set_num_threads(64)
--> psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES", "MULLIKEN_CHARGES", "DIPOLE"])
    mol.print_out()
    print_variables()

I’d appreciate any help. Thanks!

Scott

Thanks for the report. This is a bug in Psi4. Based on the error message, I suspect this will be an easy one to fix. I’ll investigate and report back.

This bugfix will not be included in 1.4.

Thanks! I’ll look forward to the fix.

Hey,

Just a quick ping to see if this has been fix.

tanks,

Scott

No. Developers have been busy with some other features, so I haven’t had time to check in with the person who volunteered to take this one up.