Non relativistic ADC(3)

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FM

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Jun 15, 2021, 3:58:59 AMJun 15
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Dear Dirac Users,
I am currently trying to reproduce nonrelativistic ADC(3) for some molecules.
In my setup, I have tried both the.LEVY-LEBLOND and the.NONREL Hamiltonians and to adjust.NUCMOD  to 1.
Unfortunately, I cannot reproduce the values available for the ionization energies, there are always discrepancies, although the overall structure of the spectra obtained is consistent in terms of shape and peaks found with what is available in the literature.
Is there any other adjustment is it possible to do to improve the agreement? 

Kind Regards and thanks for your help

FM
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