CCSDT calculation for open-shell molecules

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liuyuan11
Posts: 1
Joined: 17 Nov 2013, 14:51
First name(s): Yuan
Last name(s): Liu
Affiliation: Tsinghua
Country: China

CCSDT calculation for open-shell molecules

Post by liuyuan11 » 17 Nov 2013, 14:59

Dear Dalton developers,

Dalton 2011 seems can't be used to calculate CCSDT calculation for open-shell molecules. Does Dalton 2013 have this feature?

Best,
Yuan Liu

kennethruud
Posts: 241
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: CCSDT calculation for open-shell molecules

Post by kennethruud » 17 Nov 2013, 22:07

Dalton 2013 has not been extended to open-shell coupled-cluster calculations, and in particular not to the full CCSDT level of theory.

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