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