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Capability of calculating IP and EA #3

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kzfm opened this issue Feb 2, 2019 · 1 comment

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kzfm commented Feb 2, 2019

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

kzfm added the enhancement label

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iwatobipen commented Feb 2, 2019

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.

kzfm changed the title ~~Calculation IP and EA~~ Calculate IP and EA

kzfm assigned kzfm and iwatobipen

kzfm changed the title ~~Calculate IP and EA~~ Capability of Calculating IP and EA

kzfm changed the title ~~Capability of Calculating IP and EA~~ Capability of calculating IP and EA

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