Bugs item #1954113, was opened at 2008-04-29 13:33
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Category: Interface
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Michael Banck (mbanck)
Assigned to: Nobody/Anonymous (nobody)
Summary: Gaussian extension: print basis sets etc for visualization
Initial Comment:
currently, “#n” is used for output, I propose to change this to “#p gfoldprint pop=full”, (not sure about the n->p, I just always use p), the gfoldprint lets Gaussian print out the basis set in a format so that Molekel can read it successfully (it doesn’t seem to be able to just grok input generated with gfprint), the pop=full is needed to print out the MO-coefficients in a way at least Molekel can read them, both are required for Molekel to display the orbitals. Maybe this should be an additional option in the GUI, not sure. Patch attached.
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