TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: dbk80 on July 29, 2014, 12:04:15 PM

Title: non equilibrium correction using ADC(2)/COSMO
Post by: dbk80 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.

Title: Re: non equilibrium correction using ADC(2)/COSMO
Post by: christof.haettig on July 30, 2014, 11:46:46 AM

What  are in your nomenclature "state specific" and what are the "linear response" terms?
Christof

Title: Re: non equilibrium correction using ADC(2)/COSMO
Post by: dbk80 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.