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gaox-qd / pysoc

PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
https://github.com/jzpathfinder/pysoc
Apache License 2.0
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Error on SOZEFF for Cu in molsoc #4

Open ralosant opened 5 years ago

ralosant commented 5 years ago

I´m calculating the SOC between S0 and T1 for a copper complex but in the molsoc.out file said: "SOZEFF: SOZEFF IS NOT AVAILABLE FOR ATOMIC NUMBER 29" and finishing with an error code. I´m using a pseudopotential SDD in Cu atom, it can be the problem? There is a better way to calculate the SOC between T1 and S0?? Thanks in advance

gaox-qd commented 5 years ago

Would you get an effective charge for Cu which is needed in MolSOC?

ralosant commented 5 years ago

No, how can I get it?

moritzH7 commented 4 years ago

You can use fitted values for the effective charges from e.g. https://pubs.acs.org/doi/10.1021/jp983453n You then need to add the entry that suits your element in sozeff.f found in the molsoc_modified source. Take care if the values for effective charges have been obtained with or without ECPs and use/don't use them accordingly in your calculation.