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Are threre adc(2)/ricc2 energy gradients for triplet excited states?
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Topic: Are threre adc(2)/ricc2 energy gradients for triplet excited states? (Read 8356 times)
evgeniy
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Posts: 113
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Are threre adc(2)/ricc2 energy gradients for triplet excited states?
«
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
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Arnim
Developers
Sr. Member
Posts: 253
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Re: Are threre adc(2)/ricc2 energy gradients for triplet excited states?
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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
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evgeniy
Sr. Member
Posts: 113
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Re: Are threre adc(2)/ricc2 energy gradients for triplet excited states?
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Reply #2 on:
September 28, 2016, 01:26:07 PM »
Hi Arnim,
Many thanks!
Best regards,
Evgeniy
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Are threre adc(2)/ricc2 energy gradients for triplet excited states?