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MOLCAS grid view (Read 3908 times)
Gerrit-Jan Linker
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MOLCAS grid view
24.04.08 at 12:12:19
MOLCAS grid view
The MOLCAS grid view program can be used to visualise ball stick models and orbitals/densities.
To display ball stick models from input files. With the X windows emulator running and having configured it as display the following molcas command sends the output to the X windows environment:
molcas gv -c input_file
You can also view molden files: molcas gv file.molden
While viewing the structure formula (ball stick diagram) you can do measurements and alterations. Clicking an atom will select it. Select a second atom and with + and - you can alter the bond length. Select a third atom and with + and - you can alter the bond angle. With right click you are allowed to save the structure in a .xyz file.
To display densities or orbitals, calculate a grid using grid_it. Then use the following command to visualise the density/orbitals:
molcas gv myfile.grid
See also:
Molcas grid viewer
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« Last Edit: 29.03.11 at 21:26:22 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
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