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cyllab / ccinput

Computational Chemistry Input Generator
https://ccinput.readthedocs.io
BSD 3-Clause "New" or "Revised" License
40 stars 7 forks source link

Added basic support for psi4 #9

Closed lauragranmar closed 1 year ago

lauragranmar commented 1 year ago

This commit contains basic support for psi4 input file generation. Currently, psi4 generator supports single point and geometry optimisation with HF and DFT (only few functionals).

RaphaelRobidas commented 1 year ago

Thanks a lot!