From NWChem
Viewed 144 times, With a total of 2 Posts
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| 12:45:56 AM PST - Wed, Dec 28th 2016 |
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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.
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Gets Around
Threads 23
Posts 80
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| 11:19:52 PM PST - Wed, Dec 28th 2016 |
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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
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Edited On 11:58:41 PM PST - Wed, Dec 28th 2016 by Vladimir
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Gets Around
Threads 23
Posts 80
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| 6:37:18 AM PST - Thu, Dec 29th 2016 |
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| I did not found how to change symmetry for TCE engine or for driver on the fly.
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