I’m new to PSI4 and not a code master. I’d like to benchmark PSI4 on my person PC and I just installed the .exe file from website. I tried both GUI and command installation and I encountered the same issue when I configure psi4. The message shows as below.
(base) C:\Users\czhbb>psi4 info Traceback (most recent call last): File "C:\Users\czhbb\psi4conda\Scripts\psi4-script.py", line 231, in <module> import psi4 # isort:skip ^^^^^^^^^^^ File "C:\Users\czhbb\psi4conda\Lib\site-packages\psi4\__init__.py", line 93, in <module> from .driver import endorsed_plugins File "C:\Users\czhbb\psi4conda\Lib\site-packages\psi4\driver\__init__.py", line 34, in <module> from . import aliases, diatomic, frac, gaussian_n File "C:\Users\czhbb\psi4conda\Lib\site-packages\psi4\driver\diatomic.py", line 41, in <module> from .p4util.exceptions import * File "C:\Users\czhbb\psi4conda\Lib\site-packages\psi4\driver\p4util\__init__.py", line 35, in <module> from .fcidump import * File "C:\Users\czhbb\psi4conda\Lib\site-packages\psi4\driver\p4util\fcidump.py", line 44, in <module> from ..procrouting.proc_util import check_iwl_file_from_scf_type File "C:\Users\czhbb\psi4conda\Lib\site-packages\psi4\driver\procrouting\__init__.py", line 29, in <module> from . import dft, diis, libcubeprop, response, scf_proc File "C:\Users\czhbb\psi4conda\Lib\site-packages\psi4\driver\procrouting\dft\__init__.py", line 29, in <module> from .dft_builder import build_superfunctional_from_dictionary, dashcoeff_supplement, functionals File "C:\Users\czhbb\psi4conda\Lib\site-packages\psi4\driver\procrouting\dft\dft_builder.py", line 85, in <module> from qcengine.programs.empirical_dispersion_resources import dashcoeff, get_dispersion_aliases, new_d4_api File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\__init__.py", line 6, in <module> from .compute import compute, compute_procedure File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\compute.py", line 11, in <module> from .procedures import get_procedure File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\procedures\__init__.py", line 1, in <module> from .base import get_procedure, list_all_procedures, list_available_procedures, register_procedure File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\procedures\base.py", line 10, in <module> from .nwchem_opt import NWChemDriverProcedure File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\procedures\nwchem_opt\__init__.py", line 7, in <module> from qcengine.procedures.nwchem_opt.harvester import harvest_as_atomic_result File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\procedures\nwchem_opt\harvester.py", line 8, in <module> from qcengine.programs.nwchem.harvester import harvest_outfile_pass File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\programs\__init__.py", line 1, in <module> from .base import get_program, list_all_programs, list_available_programs, register_program, unregister_program File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\programs\base.py", line 11, in <module> from .dftd3 import DFTD3Harness File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\programs\dftd3.py", line 19, in <module> from . import empirical_dispersion_resources File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\programs\empirical_dispersion_resources.py", line 1047, in <module> dashcoeff["d3bjatm"]["definitions"].update(_get_d3_definitions("bj")) ~~~~~~~~~~~~~~~~~~~^^^^^^ File "C:\Users\czhbb\psi4conda\Lib\site-packages\qcengine\programs\empirical_dispersion_resources.py", line 1044, in _get_d3_definitions for key, params in get_all_damping_params([dashlevel]).items() ~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^ File "C:\Users\czhbb\psi4conda\Lib\site-packages\dftd3\parameters.py", line 124, in get_all_damping_params _data_base = load_data_base(data_file) File "C:\Users\czhbb\psi4conda\Lib\site-packages\dftd3\parameters.py", line 41, in load_data_base return toml_impl.loads(fh.read()) ~~~~~~~^^ UnicodeDecodeError: 'gbk' codec can't decode byte 0x93 in position 22632: illegal multibyte sequence
I’ve Googled and searched within forum without any clue. I tried to ignore it and run an input file, only to see the same message. Please let me know your suggestions to debug this. Thanks!