TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: Jean on February 04, 2016, 11:32:17 AM

Title: Can we optimize the geometry of the second excited state state?
Post by: Jean on February 04, 2016, 11:32:17 AM

Hello.
I just wonder is it possible to optimize the geometry of the second excited state with RICC2.

Thank you in advance for reply.

Jean

Title: Re: Can we optimize the geometry of the second excited state state?
Post by: Arnim on February 09, 2016, 09:36:09 AM

Hello Jean,

yes, that is possible. In the manual of version 7.0 chapter 10.3.2 Excited State Properties, Gradients and Geometries, you will find an example for the minimal settings.

$ricc2
  geoopt model=cc2 state=(a1 2)
$excitations
  irrep=a1 nexc=2

You just have to specify the irreducible representation and optional the multiplicity of the excitation.

Cheers,
Arnim