accessing MOs from python

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Is there a way to access the converged scf vectors and the basis contraction info from a Python tasks?

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With best regards,
Grigory Shamov

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Not at present. The Python interface would need to be extended to enable the access.

Bert

Quote: Mar 15th 6:09 am
Is there a way to access the converged scf vectors and the basis contraction info from a Python tasks?

--
With best regards,
Grigory Shamov


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