cyllab / ccinput

Computational Chemistry Input Generator
https://ccinput.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Nwchem #10

Closed zarkoivkovicc closed 1 year ago

zarkoivkovicc commented 1 year ago

First working version of the code, input files for all essential calculations can be made with this code. Next steps: Customs basis sets, constrains and scans