Find answers or ask questions regarding Dalton calculations.
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Posts: 2
Joined: 02 Sep 2016, 21:48
First name(s): zhen
Last name(s): liu
Affiliation: Ku Leuven
Country: Belgium


Post by liuzhencc » 08 Sep 2016, 15:49

Dear all,

In the 2014 review (WIREs Comput Mol Sci 2014, 4:269–284. doi: 10.1002/wcms.1172), I read
"for faster basis-set convergence, the explicitly correlated MP2-R12/-F12, CCSD(T)(F12), and CC3(F12) models are available in Dalton.25–27".
Since this paper was published in 2014, this indicates the CC3-F12 module should be implemented in Dalton version 2013.
However, I couldn't find any information about CC3-F12 in the manual of Dalton version 2013 and version 2016.
I'm complete a newbie with Dalton program. The system is a molecule with16 'CHO' atoms in its singlet excited state.
Therefore, I think the CC3-F12 method is the most accurate method at this moment to do the electronic energy calculation.
Any suggestion or comment on the CC3-F12 module of Dalton/LsDalton?
Does it implemented in Dalton or just a plan to do that?
Thanks for your kind help!

--reposted from the general discussion

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