TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: AWPrentice on June 30, 2020, 12:46:12 PM

Title: COSMO-RI-ADC(2) optimisations.
Post by: AWPrentice on June 30, 2020, 12:46:12 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

**Originally posted in COSMO section**
Title: Re: COSMO-RI-ADC(2) optimisations.
Post by: christof.haettig on July 01, 2020, 08:04:59 PM
What exactly do you mean with 'optimisation'? The calculation of excitation energies or geometry optimizations?

The first one is implemented in the flavor (PTED) published some years back by Lunkenheimer & Köhn.

The gradients published by Khani et al. (Phys. Chem. Chem. Phys., 20, 16354-16363 (2018)) are going to be released with one of the next releases.
Title: Re: COSMO-RI-ADC(2) optimisations.
Post by: AWPrentice on July 02, 2020, 12:36:07 PM
It was for geometry optimisations, I had previously looked at the paper you sent and thought that gradients were already implemented in TMv7.4.1.

Thanks for answering my query.

Regards,

Andrew