TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: cesca_lb on October 21, 2016, 05:43:35 PM

Title: resp charges with turbomole
Post by: cesca_lb on October 21, 2016, 05:43:35 PM

Hi,

I wish to use turbomole for calculating input for RESP charges, and here I find some info about how to do it, but I am wodnierng if this is up-to-date or not:
http://signe.teokem.lu.se/~ulf/Methods/resp.html , look under RESP with Turbomole. There seem to be several procedures depending on version. Is this something that can be done with turbomole7.0 and do you have a suggestion on which method that is right/how to do it with 7.0?

Best regards
Francesca

Title: Re: resp charges with turbomole
Post by: uwe on October 24, 2016, 12:39:23 PM

Hello,

Turbomole version 7.1 is required to calculate RESP charges. 

If you add

$esp_fit resp

to the control file and run a single-point energy calculation (or add the -proper option to ridft or dscf, e.g. 'ridft -proper'), you will get the resulting esp.dat file.

Best regards,

Uwe

Title: Re: resp charges with turbomole
Post by: cesca_lb on November 26, 2016, 11:20:41 AM

Hi,

thank you for your answer. We did unfortunately have some issues wiyth installing Turbomole7.1, but now I have an esp.dat file. I just realized that this requires the AmberTools (which I have now installed) - is there are tutorial or presentation that shows how to use Turbomole the input for resp?

Regards,
Francesca