Different symmetry group for TCE and geometry optimisation
Gets Around
12:45:56 AM PST - Wed, Dec 28th 2016
Hi, NWCHEM developers can I set different symmetry group for TCE calculations which restrict to Abelian only and for geometry optimization which can be Th, Oh group or whatever with Abelian subgroup?

Tetrahedrane, Cubane, Dodecahedrane as example.

with respect, Vladimir.

Gets Around
11:19:52 PM PST - Wed, Dec 28th 2016
Should we use https://github.com/jeffhammond/nwchem/blob/master/src/symmetry/sym_abelian.F#L561 to reduce on-Abelian groups to the appropriate Abelian subgroup for TCE calculation only, after we correct behavior of the function sym_force_abelian_subgroup?

Basicly we need to map all posible point group https://github.com/jeffhammond/nwchem/blob/master/src/symmetry/spgen.F#L156 to abelian subgroup https://github.com/jeffhammond/nwchem/blob/master/src/symmetry/sym_abelian.F#L15

BTW - S8 is also abelian group but not in list. http://www.webqc.org/symmetrypointgroup-s8.html

proposed maping:

D3  -> C3

D4  -> D2

D5  -> C5

D6  -> D2

C3v -> C3

C4v -> C2v

C5v -> C5

C6v -> C2v

D3h -> C3h

D4h -> D2h

D5h -> C5h

D6h -> D2h

D8h -> D2h

D2d -> C2v

D3d -> S6 

D4d -> S8 

D5d -> S10

D6d -> C2v

 T -> D2

Th -> D2h

Td -> D2

 O -> D2

Oh -> D2h

 I -> D2

Ih -> D2h

Gets Around
6:37:18 AM PST - Thu, Dec 29th 2016
I did not found how to change symmetry for TCE engine or for driver on the fly.


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