Author Topic: Are threre adc(2)/ricc2 energy gradients for triplet excited states?  (Read 999 times)

evgeniy

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Hello,

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

Best regards,
Evgeniy

Arnim

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Re: Are threre adc(2)/ricc2 energy gradients for triplet excited states?
« Reply #1 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

evgeniy

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Re: Are threre adc(2)/ricc2 energy gradients for triplet excited states?
« Reply #2 on: September 28, 2016, 01:26:07 pm »
Hi Arnim,

Many thanks!

Best regards,
Evgeniy