What basis is the 2-particle density matrix printed in?

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Amir

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Feb 11, 2022, 1:37:58 PM2/11/22
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Dear NWChem developers, 

I have been using NWChem's MCSCF module to obtain 2-particle density matrices (for the active space) by using the "density matrix debug" option as described on https://nwchemgit.github.io/Multiconfiguration_SCF.html

What basis is this printed in? I assume that it is in the basis of natural orbitals as the 1-particle density matrix printed beforehand is diagonal, but I wanted to confirm this. 

I couldn't find anything about this in the documentation or on the forums, apologies if I have missed anything. 

Kind regards,
Amir

Edoardo Aprà

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Feb 11, 2022, 1:45:58 PM2/11/22
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I would assume it's in the molecular orbitals basis. However, I don't know much about the mcscf module.
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