QMD Properties

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  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,

Our qmd module isn't connected to work with the properties or dplot blocks yet. I like your suggestion. It's just a matter of programmatically bringing in the property and dplot blocks during a qmd run. At the moment the only properties you can get with qmd have to be defined in the base theory block (for example, within a dft or tddft or mp2 etc block).

I will make a note to add this capability. There is a cumbersome workaround this problem. If you have a trajectory of xyz fles from qmd, you can create geometry blocks and add a property block and task property after each geometry block.

Thanks for suggesting this.

Best,
-Niri
niri.govind@pnnl.gov


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