Where can I find PR_D and PR_A values? In my rem section I’ve included STATE_ANALYSIS True. This page (11.2.6 General Excited-State Analysis‣ 11.2 Wave Function Analysis ‣ Chapter 11 Molecular Properties and Analysis ‣ Q-Chem 5.2 User’s Manual) is what I’m referencing. Thanks in advance from a humble early-stage phd student!
If you search for strings “PR_D” or “PR_A” in the output of Example 11.3 in the 5.2 manual, you will get your answer. These WFA metrics may not be available for all methods, so it might depend on which method you are using.
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PR_D and PR_A should be computed whenever difference density matrices are analysed. But I haven’t really found these very useful. So, I have not thought about them too much.
PR_NTO is the one descriptor in this context that makes more sense to me, see