Author Topic: non equilibrium correction using ADC(2)/COSMO  (Read 5420 times)

dbk80

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non equilibrium correction using ADC(2)/COSMO
« on: July 29, 2014, 12:04:15 PM »
Hi,

I am interested in doing an ADC(2)/COSMO calculation, I tried to post this question in the COSMO forum but it was not answered. Maybe here I can get some help  :)?

If I understand correctly, the non-equilibrium correction terms in an ADC(2)/COSMO calculation reflect both state specific and linear response terms. a) Is that correct? b) Can I turn one of these off so I can evaluate their contribution separately?

Thank you in advance,

Daria.

christof.haettig

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Re: non equilibrium correction using ADC(2)/COSMO
« Reply #1 on: July 30, 2014, 11:46:46 AM »
What  are in your nomenclature "state specific" and what are the "linear response" terms?
Christof

dbk80

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Re: non equilibrium correction using ADC(2)/COSMO
« Reply #2 on: July 31, 2014, 02:18:01 PM »
Hi,

I am referring to the paper by Andreas Koehn (JCTC 2013, 9, 977-994) where ADC2/COSMO calculations in TURBOMOLE were introduced. In this paper, both types of correction terms (linear response and state specific) were evaluated separately and if I understand correctly, I should be able to do so also as an end-user. Unfortunately, I was not able to understand how to do so....

Daria.