TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: inozerox on December 27, 2014, 08:36:28 AM

Title: Geometry Optimization with dispersion corrections of non-local vdW-DF type
Post by: inozerox on December 27, 2014, 08:36:28 AM

Hi everyone

I want to optimize a structure using the dispersion corrections of non-local vdW-DF type in the TURBOMOLE v6.6. However I don't know how to perform the optimization calculation. In the TURBOMOLE's manual says that should be added to control file commands $donl (non-self-consistent way) or $doscnl (self-consistent way). but, when I perform geometry optimization with this corrections, the energy and the structure obtained correspond to those obtained without applying correction to the dispersion.

What am I doing wrong?

Thanks in advance

regards

Title: Re: Geometry Optimization with dispersion corrections of non-local vdW-DF type
Post by: antti_karttunen on December 28, 2014, 11:47:09 AM

Hi,

I haven't tested the non-local dispersion corrections, but just few comments based on the manual:

1) For geometry optimizations you should only use the self-consistent formulation to obtain the gradients ($doscnl). But probably this is not the issue since you have tested this option, too.

2) The non-local dispersion corrections have only been implemented for ridft and rdgrad, so you need to run jobex -ri to make them work. How did you run jobex?

Best,
Antti

Title: Re: Geometry Optimization with dispersion corrections of non-local vdW-DF type
Post by: inozerox on December 29, 2014, 04:47:49 PM

I used the ri aproximation for call jobex (nohup jobex -ri -c....)

I don't know where I'm failing.

:(

Title: Re: Geometry Optimization with dispersion corrections of non-local vdW-DF type
Post by: antti_karttunen on December 29, 2014, 06:04:39 PM

When you run ridft and rdgrad with $doscnl, do they report that the non-local dispersion corrections are active? Could you send a job.last (or job.N) file that shows output from both ridft and rdgrad during the optimization?

Antti

Title: Re: Geometry Optimization with dispersion corrections of non-local vdW-DF type
Post by: uwe on December 29, 2014, 09:23:44 PM

Hi,

you can of course always send an email to the Turbomole support team asking for help.

Regards,

Uwe