Gaussian driver qcmatrixio extension not found

Information

• Qiskit Nature version: 0.2.2
• Python version: 3.8.12 (also tested with 3.9.7)
• Operating system: Windows10 / Windows Server 2021 R2 (each 64 bit)

What is the current behavior?

When starting VQE calculation using Gaussian as driver the following error occurs:

Traceback (most recent call last):
  File "C:\Users\poc\.conda\envs\qiskit_gaussian\lib\site-packages\qiskit_natur
\drivers\second_quantization\gaussiand\gaussiandriver.py", line 264, in _parse_
atrix_file
    from .gauopen.QCMatEl import MatEl
  File "C:\Users\poc\.conda\envs\qiskit_gaussian\lib\site-packages\qiskit_natur
\drivers\second_quantization\gaussiand\gauopen\QCMatEl.py", line 195, in <modul
>
    import qcmatrixio as qcmio
ImportError: DLL load failed while importing qcmatrixio: Das angegebene Modul w
rde nicht gefunden.

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
  File "run.py", line 324, in run_energy_calc
    GroundStateEnergyCalc(**arg_dict)
  File "C:\Users\poc\Documents\quantumchemistry-with-qiskit\quantumchemistry_wi
h_qiskit\ground_state_energy_calc.py", line 259, in __init__
    self.qubit_operator = self.get_qubit_operator()
  File "C:\Users\poc\Documents\quantumchemistry-with-qiskit\quantumchemistry_wi
h_qiskit\ground_state_energy_calc.py", line 505, in get_qubit_operator
    second_q_ops = problem.second_q_ops()
  File "C:\Users\poc\.conda\envs\qiskit_gaussian\lib\site-packages\qiskit_natur
\problems\second_quantization\electronic\electronic_structure_problem.py", line
69, in second_q_ops
    driver_result = self.driver.run()
  File "C:\Users\poc\.conda\envs\qiskit_gaussian\lib\site-packages\qiskit_natur
\drivers\second_quantization\electronic_structure_molecule_driver.py", line 178
 in run
    return driver.run()
  File "C:\Users\poc\.conda\envs\qiskit_gaussian\lib\site-packages\qiskit_natur
\drivers\second_quantization\gaussiand\gaussiandriver.py", line 174, in run
    q_mol = GaussianDriver._parse_matrix_file(fname)
  File "C:\Users\poc\.conda\envs\qiskit_gaussian\lib\site-packages\qiskit_natur
\drivers\second_quantization\gaussiand\gaussiandriver.py", line 276, in _parse_
atrix_file
    raise QiskitNatureError(msg) from mnfe
qiskit_nature.exceptions.QiskitNatureError: 'qcmatrixio extension not found. Se
 Gaussian driver readme to build qcmatrixio.F using f2py'

Steps to reproduce the problem

The whole error traces down to this: go to path\to\qiskit_nature\drivers\second_quantization\gaussiand\gauopen

import qcmatrixio

Raises ImportError: DLL load failed while importing qcmatrixio: Das angegebene Modul wurde nicht gefunden. (The specified module was not found.)

What is the expected behavior?

Importing qcmatrixio should function without error.

Suggested solutions

The file qcmatrixio.cp38-win_amd64.pyd suggests a Windows version with 64 bit architecture and python 3.8. Both machines I tested fulfill these requirements so it seems the .pyd DLL is broken and needs to be recompiled.

I didn’t test for python versions 3.6/3.7, so I can’t say whether the other .pyd files are broken, too.

[cpossel]

I tested your suggested conda install icc_rt and can confirm that it works, too.

[manoelmarques]

You could install also instead: conda install icc_rt. That adds the library libifcoremd.dll.