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When using GFN1-xTB and GFN2-xTB, it is possible to calculate the molecular orbitals.
As the Molecular Dynamic module can use these two Hamiltonian, it could be interesting to have the option to output the molecular orbitals for each step of the MD calculation.
This allows to track the changes/evolution of them in time.
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When using GFN1-xTB and GFN2-xTB, it is possible to calculate the molecular orbitals.
As the Molecular Dynamic module can use these two Hamiltonian, it could be interesting to have the option to output the molecular orbitals for each step of the MD calculation.
This allows to track the changes/evolution of them in time.
Regards,
Camps
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