TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: evgeniy on September 18, 2016, 04:13:48 PM

Title: Are threre adc(2)/ricc2 energy gradients for triplet excited states?
Post by: evgeniy on September 18, 2016, 04:13:48 PM

Hello,

I wonder if adc(2)/ricc2 analytical energy gradients are available for triplet excited states?
Thanks!

Best regards,
Evgeniy

Title: Re: Are threre adc(2)/ricc2 energy gradients for triplet excited states?
Post by: Arnim on September 20, 2016, 10:32:02 AM

Hi Evgeniy,

this is possible.
The keywords would look something like this:
$ricc2
  cc2
  geoopt model=cc2 state=(a{3} 1)
$excitations
  irrep=a  multiplicity=  3  nexc=  1

Cheers,

Arnim

Title: Re: Are threre adc(2)/ricc2 energy gradients for triplet excited states?
Post by: evgeniy on September 28, 2016, 01:26:07 PM

Hi Arnim,

Many thanks!

Best regards,
Evgeniy