Can Dalton be used to obtain ionization potential

Find answers or ask questions regarding Dalton calculations.
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xiongyan21
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Can Dalton be used to obtain ionization potential

Post by xiongyan21 » 24 Jul 2020, 06:30

I will calculate the photoelectron spectroscopy of pesticides. Can Dalton be used to obtain ionization potential?

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hjaaj
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First name(s): Hans Jørgen
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Re: Can Dalton be used to obtain ionization potential

Post by hjaaj » 26 Jul 2020, 21:39

This is not the strongest point of Dalton, many other programs have better models for ionization potentials. In Dalton you can use the HOMO orbital energy as an approximation with DFT, or you can do separate calculations on molecule and cation and find the energy difference (DFT or MCSCF).

xiongyan21
Posts: 261
Joined: 24 Sep 2014, 08:36
First name(s): yan
Last name(s): xiong
Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: Can Dalton be used to obtain ionization potential

Post by xiongyan21 » 27 Jul 2020, 03:47

Dear Prof. Jensen
Thanks a lot for your explanation.
GAMESS has added two functionals modified from camb3lyp for ionization potentials, contributed by Dr. Gerasimov in A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences.


Very Best Regards!

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