TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: inozerox on November 23, 2014, 05:31:48 AM

Title: aoforce with cosmo solvatation model?
Post by: inozerox on November 23, 2014, 05:31:48 AM

Hi everyone!!

I am trying to use the aoforce module for calculate the vibrational spectrum of the differents molecules. For the molecules in Gas phase the module runs smoothly, However when running the module with COSMO solvatation models the aoforce module can't run.

Does anyone know how to make vibrational spectra using the COSMO solvation models?

Thanks in advance

Regards

Title: Re: aoforce with cosmo solvatation model?
Post by: antti_karttunen on November 23, 2014, 05:33:52 PM

Hi,

You can use the NumForce script instead.

Best wishes,
Antti

Title: Re: aoforce with cosmo solvatation model?
Post by: inozerox on December 27, 2014, 07:50:37 AM

Thanks antti

Best Wishes