Download
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.
Project Samples
License
GNU General Public License version 2.0 (GPLv2)Follow nwbas2ecce
Other Useful Business Software
$300 Free Credits for Your Google Cloud Projects
Launch your next project with $300 in free Google Cloud credits—no strings attached. Test, build, and deploy without risk. Use your credits across the entire Google Cloud platform to find what works best for your needs. After your credits are used, continue with always-free tier services. Only pay when you're ready to scale. Sign up in minutes and start exploring.
Rate This Project
Login To Rate This Project
User Reviews
Be the first to post a review of nwbas2ecce!
