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MOLCAS - using point groups / symmetry (Read 3916 times)
Gerrit-Jan Linker
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MOLCAS - using point groups / symmetry
03.04.08 at 08:21:47
 
MOLCAS - using point groups / symmetry
 
MOLCAS Action
X             (−x, y, z )  
Y             (x, −y, z )  
Z             (x, y, −z )  
XY             (−x, −y, z )  
XZ            (−x, y, −z )  
YZ            (x, −y, −z )  
XYZ       (-x,-y,-z)  
 
To specify no symmetry set the group to C1
 
To specify a C2 you can use symmetry XY
 
See also:
Molcas point group handling.
http://www.teokem.lu.se/molcas/wsh/lectures/lecture3_1.pdf
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« Last Edit: 03.04.08 at 08:24:31 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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