TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: juanjo on February 01, 2008, 09:35:27 AM

Title: BSSE calculations
Post by: juanjo on February 01, 2008, 09:35:27 AM

Hello:
I want to calculate single point energy with BSSE in ri-MP2 level. I tried it with bsseenergy and jobbsse modules but these programs tried to optimize the geometry and I only want the energy. What can I do?

Another question is about the scan. I think the only way to do a scan is with tmole script but it fails sometimes when I want to use aug-cc-pVTZ basis set. Does define script have any option to do a scan?

Regards!!!

Title: Re: BSSE calculations
Post by: uwe on February 20, 2008, 02:47:25 PM

Hi,

jobbsse does single-point calculations by default. If you call jobbsse with the option -opt it will perform a geometry optimization.

There is a problem with rimp2prep and the aug-cc-pVTZ basis set. Unfortunately, tmole calls rimp2prep instead of preparing the RI-MP2 input with define as it is the default meanwhile. Please write to the Turbomole support to get a fixed tmole version.

Regards,

Uwe

Title: Re: BSSE calculations
Post by: oandac on September 20, 2012, 11:45:44 AM

Is the problem with rimp2prep and the aug-cc-pVTZ basis set still exist?
Is there problem with rimp2prep and the cc-pVTZ basis set?

Ömer

Title: Re: BSSE calculations
Post by: uwe on September 20, 2012, 03:46:10 PM

Hello,

rimp2prep was fixed in 2008, so it works at least since version 5.10. But rimp2prep was just one of several ways to assign auxiliary basis sets for RI-MP2. define, for example, never had problems with aug-cc-pVTZ or other basis sets.

Regards,

Uwe