Re: Convert .grid files to Gaussian cube files

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Posted by Ignacio Fdez. Galván on December 09, 2013 at 14:09:23:

In Reply to: Convert .grid files to Gaussian cube files posted by Leon Freitag on December 03, 2013 at 15:35:32:

: I am looking for a way to convert the .grid files produced with the GRID_IT module to Gaussian cube files.

There is the "CUBE" keyword in GRID_IT, but I don't think you will find it very useful (it has some limitations). In future releases of Molcas there will be a "grid2cube" utility in the Tools directory. Another option is creating the cube files with Molden, for that you don't need GRID_IT.

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if B is 1s22s22p1, what is Li?



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