[molpro-user] CUBE file

David Woon davidewoon at gmail.com
Wed Apr 18 11:54:45 BST 2007

If you want files for gOpenMol, you might rewrite the
last couple lines (for example) as


to print the three highest orbitals of A' symmetry. The
files generated would include cn.crd (coordinate file
for gOpenMol) and cn_orbital_6.1.plt, etc. Replacing
the gopenmol command with


will write the same three orbitals to the formatted
cube file.

I hope this is what you were looking for.

Dave Woon

David E. Woon, PhD
Visiting Research Scientist
Department of Chemistry
Box 92-6, CLSL
600 S. Mathews Ave.
Urbana, IL 61801
davidewoon at gmail.com
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