Handling of space groups
Gets Around
4:38:03 AM PDT - Sat, Sep 27th 2014
Quote:username
Complete handling of space groups. Developers: Eric Bylaska.


Could you be so kind as to describe what and in which methods work?
In particular, I see that in the Tensor Contraction Engine only Abelian symmetry allowed.
However, is not clear with what symmetries operate the normal CCSD(T) with closed shells.

Forum Vet
9:32:51 AM PDT - Sat, Sep 27th 2014
I am not quite sure how to interpret the question since space groups are for periodic system,
while NWChem has only CCSD(T) for finite systems (where point groups are used, instead).
Anyhow, the (T) of the "normal" CCSD(T) code exploits abelian point groups only for the integral calculation
(that often is not the most time consuming part)

Gets Around
9:48:52 AM PDT - Sat, Sep 27th 2014
Sorry, of course the point groups.


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