Linker IT Software
Google
Web www.oraxcel.com
menubar-top-links menubar-top-rechts
Home Help Search Login
Welcome, Guest. Please Login.
SQL*XL: Database to Excel bridge litLIB: Excel power functions pack ExcelLock: Locking and securing your valuable Excel spreadsheets encOffice: Protect your Excel file easy and safe encOffice: Protect your Excel file easy and safe
Pages: 1
Molcas symmetry input in seward (Read 3732 times)
Gerrit-Jan Linker
YaBB Administrator
*****




Posts: 75
Molcas symmetry input in seward
15.08.09 at 13:16:49
 
Molcas symmetry input in seward
 
 
Molcas  Image of r = (x, y, z) is:
X     σyz (−x, y, z)
Y     σxz (x,−y, z)
Z     σxy (x, y,−z)
XY   Cz (−x,−y, z)
XZ   Cy (−x, y,−z)
YZ   Cx (x,−y,−z)
XYZ   i −r
Back to top
 
 

Gerrit-Jan Linker
Linker IT Software
Email WWW Gerrit-Jan Linker   IP Logged
Gerrit-Jan Linker
YaBB Administrator
*****




Posts: 75
Molcas: finding symmetry and creating seward input
Reply #1 - 03.04.11 at 16:59:54
 
Molcas: finding symmetry and creating seward input
 
If a molecule has been calculated without using symmetry then the following procedure can be followed to find symmetry and create the new seward input.
 

  • Prepare molcas input without using symmetry. Call the file e.g. input
  • View the input file with the grid viewer: molcas gv -c input
  • Right click and from the symmtry menu chose FIND
  • In the output in your terminal window the group generators and coordinates appear.  
    For example:
    Sorry, no symmetry element has been found
    Symmetry can be gained by transformation
    Reduced coordinates
    6
    Group generators: xy xyz  
    H            0.312085933 2.453082770 -2.792882420  
    H            0.949739425 -2.336999891 -1.547742550  
    H       -0.869563787 1.126329843 -2.844057227  
    O            0.666825732 0.993341004 -1.402798401  
    C            0.000000000 0.000000000 -0.663954222  
    C       -0.271331402 1.760267581 -2.183707840

  • enter the new coordinates into your input file
  • add the symmetry elements in the seward input using the SYMMETRY keyword followed by the symmetry elements. In the case of the sample I need to specify:
    SYMMETRY
    XY XYZ
  • Run the new calculation!
Back to top
 
« Last Edit: 03.04.11 at 17:05:47 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
Email WWW Gerrit-Jan Linker   IP Logged
Pages: 1