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Description
Hello,
I am trying to run the SHARC with the ORCA as an interface for the TDDFT calculations. However , when it tries to run the wfoverlap after the electronic structure calculations it gives me the error in the QM.err as
Traceback (most recent call last):
File "/home/sghose/sharc4/bin/SHARC_ORCA.py", line 1773, in
SHARC_ORCA(loglevel=10).main()
File "/home/sghose/sharc4/lib/SHARC_INTERFACE.py", line 296, in main
self.run()
File "/home/sghose/sharc4/bin/SHARC_ORCA.py", line 1236, in run
self._run_wfoverlap()
File "/home/sghose/sharc4/lib/SHARC_ABINITIO.py", line 1035, in _run_wfoverlap
self._create_aoovl()
File "/home/sghose/sharc4/bin/SHARC_ORCA.py", line 1249, in _create_aoovl
self._get_ao_matrix(self.QMin.save["savedir"], gbw_prev, gbw_curr, 15, True),
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sghose/sharc4/bin/SHARC_ORCA.py", line 472, in _get_ao_matrix
raise ValueError("Detected a Pople basis set. These are not compatible with wfoverlap.x!")
ValueError: Detected a Pople basis set. These are not compatible with wfoverlap.x!.
Do I need to change the basis set??
Can anyone help me in this regard?
Thank you
Best
Shouryo