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Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
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Capability of calculating IP and EA #3

Open kzfm opened 5 years ago

kzfm commented 5 years ago

I wish psikit will be able to calculate ionization potential(IP) and electron affinity(EA)

iwatobipen commented 5 years ago

I added IP method to psikit 'ip' branch. In referred to the following URL. https://github.com/psi4/psi4numpy/blob/master/Tutorials/04_Density_Functional_Theory/4e_GRAC.ipynb But calculated value of ethyl amine with the method was too large compared to reported value (in the method 10ev, ref 8~9ev). I will try another molecules. Any advice and suggestions will be highly appreciated.