Different symmetry group for TCE and geometry optimisation

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Gets Around
Threads 24
Posts 86
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
Edited On 10:58:41 PM PST - Wed, Dec 28th 2016 by Vladimir

Who's here now Members 0 Guests 0 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC