TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: AWPrentice on June 16, 2020, 04:50:04 PM

Title: COSMO-RI-ADC(2) optimisations.
Post by: AWPrentice on June 16, 2020, 04:50:04 PM

Dear TURBOMOLE users and developers,

I'm wishing to run COSMO-RI-ADC(2) optimisations of various excited states. However, everytime I try this I get an error saying this has not yet been implemented - I'm currently using TM v7.4.1.  After reading the COSMO section of the current TURBOMOLE paper it seems that this has been implemented. I was wondering if anyone knew the correct COSMO keywords to include within the control file, or had an example that I could look over as this would be a great help.

Many thanks,

Andrew

Title: Re: COSMO-RI-ADC(2) optimisations.
Post by: christof.haettig on July 06, 2023, 02:44:47 PM

You need to use a more recent version. It was not yet implemented in TM V7.4.