TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: jchackett on May 27, 2009, 08:27:28 PM

Title: EGRAD and NBO
Post by: jchackett on May 27, 2009, 08:27:28 PM

Hi,

Has anyone successfully used egrad to do an nbo analysis of an excited for an open shell system. Using v6.0.0 and the

$pop nbo AO ab

in control, NBO is called by egrad, but the the alpha and beta occupations and charges are not printed.

Furthermore, use of

$pointval dens

results in the total density and excited state difference density plots, but not spin difference density of the excited state.

I appreciate any suggestions.

JCH

Title: Re: EGRAD and NBO
Post by: Arnim on May 28, 2009, 10:16:07 AM

Hi JCH,

egrad calculates only the total density not the spin density in excited states, because the latter is not needed for the gradient. So, only the total density can be used for the NBO analysis.

Cheers,
Arnim