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CCSDT calculation for open-shell molecules

Posted: 17 Nov 2013, 14:59
by liuyuan11
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

Re: CCSDT calculation for open-shell molecules

Posted: 17 Nov 2013, 22:07
by kennethruud
Dalton 2013 has not been extended to open-shell coupled-cluster calculations, and in particular not to the full CCSDT level of theory.