nwbas2ecce

We have hosted the application nwbas2ecce in order to run this application in our online workstations with Wine or directly.

Quick description about nwbas2ecce:

The basis sets included with ECCE have -- as far as I can tell -- not been updated for many years. In addition, many of the newer basis sets that come with nwchem aren't included, such as the def2- series.

nwbas2ecce is a python script that aims to automate as much as possible of the conversion process of a nwchem basis set file into the files necessary for ECCE to included it in the basis set tool.

The process isn't completely automatic, but I also believe that it shouldn't be to avoid stuff-ups -- however, the amount of manual editing is kept to a minimum.

Note that these script are run in the terminal. The screenshot is of the basis set tool in ECCE, not this piece of software.

Audience: Science/Research.
User interface: Command-line.
Programming Language: Python.
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