Bert de Jong comments

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                                            Bert de Jong

QCSchema with PBC?

Relevant for molecular dynamics and materials science. But, it’s becoming also relevant in the self assembly research of mixed organic-inorganic molecular assemblies. I would say it is and should be...

Detailed molecular basis set specification (output of a calculation, not input)

There are discussions that have started regarding the BSE, it's XML, the need for extending the format, and possibly having JSON. Just FYI. > On Aug 18, 2017, at 6:20...

Detailed molecular basis set specification (output of a calculation, not input)

Not at this point. We had a first preliminary discussion yesterday related to long term support for BSE and talking about simplification of the architecture. I discussed this schema effort...

Detailed molecular basis set specification (output of a calculation, not input)

In our extended Chemical JSON format currently implemented in a side version of NWChem we do have a complete format for Gaussian basis sets. Will drop it in when I...

Detailed molecular basis set specification (output of a calculation, not input)

Today. Sent from my iPhone > On Aug 22, 2017, at 8:35 AM, Toon Verstraelen wrote: > > @wadejong Could you post the Gaussian basis JSON format please? No rush....

Detailed molecular basis set specification (output of a calculation, not input)

I added a directory Basis_Sets with an example Gaussian basis JSON file and also an example that has an ECP in it to the QC_JSON repository. On Tue, Aug 22,...

Multiple conformations in a single file?

NWChem has Python in the input deck that can be used to loop over configurations. > On Jan 17, 2018, at 1:55 PM, Daniel Smith wrote: > > I think...

Example with multiple coordinate sets / animations?

One good way to introduce a series of coordinate sets would be to introduce some kind of iterator, including a keyword in the geometry identifying the type of coordinates, xyz,...