Thank you for excellent free software!

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I had the pleasure of first using NWChem in graduate school a bit more than a decade ago. I missed it when I left academia and no longer had access. I was delighted a few years later when it became open source. It was even better after ECCE went open too.

I find NWChem's input far more easily readable/writable than some of the popular programs with longer histories. The documentation is good and I love the flexibility of the TCE. NWChem is my first choice when I want to perform electronic structure calculations. I am excited about ongoing projects, in particular:

  • Infrastructure to quickly incorporate new density functionals
  • Reduced scaling methods for electronic structure calculations
  • Approximate electronic structure methods for very large-scale simulations

I would like to give a hearty "thank you!" to the NWChem developers, with a special thanks to whoever spearheaded the effort to make it open source. You have done a fine job on supporting users of your open source, too; not all developers are so responsive to questions and bug reports.

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