ResultProperties: Added keywords for CCSD quantities. #54
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I think this should a PR to QCSchema first. A few of those quantities will need string explanations with them and there will be some feedback there I am guessing. |
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I have made a PR to QCSchema for the CCSD quantities (MolSSI/QCSchema#61). |
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This should be good to update. |
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So I have added the CC keywords to QCElemental. Should I also go ahead with the renaming of |
yes, please. any and all changes to make qcel agree with the qcschema PR. |
…gy to follow QCSchema
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Okay I've updated the mp2 to match the QCSchema PR. Presumably this will cause some problems in other parts of the QCArchive. |
qcelemental/models/results.py
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| ccsdt_correlation_energy: float = None | ||
| ccsdt_total_energy: float = None | ||
| ccsdt_dipole_moment: List[float] = None | ||
| ccsdt_iterations: int = None |
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CCSDT(Q) last one (ugh).
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Is this for completions sake? Since it looks like there a number of other CC methods out there too.
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Yea, honestly scratching my head on this one a bit after seeing it in practice. Anything beyond CCSD(T) might be better served in qcvars. @loriab?
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just checked and CCSDT(Q) wasn't added to qcschema. I think it's ok to skip for now.
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Yeah it doesn't seem there are a lot of codes out there that support past CCSD(T). I guess if we are still on this topic I'd only advocate for the addition of CC-F12 methods.
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in my experience, these are what you want to collect for f12 methods from molpro. not sure what balance of work-with-this-and-learn-from-practice or add-em-now to suggest.
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oh, and one shouldn't actually be storing (T), (T*), (T**), as those can be built by equation
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lgtm. I think CCF12 and/or (Q) can go in another round. Current can be a start for the next qcel release. If you make any other changes, please go ahead and add a line for the next release https://github.com/MolSSI/QCElemental/blob/master/docs/source/changelog.rst .
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I'm happy to leave as is and add in more in later rounds. So to clarify do I need to add a line for the current PR to https://github.com/MolSSI/QCElemental/blob/master/docs/source/changelog.rst ? |
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Lets leave it as is, but snip off everything after CCSD(T). The changeling line would be great! |
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Okay so snip out stuff after CCSD(T) here in |
Added keywords for CCSD quantities. Is this all that needs to be done? Or does the qc_schema also need to be updated?