[Jmol-developers] [ jmol-Bugs-1699436 ] Large MO Coefficients

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Bugs item #1699436, was opened at 2007-04-12 13:46
Message generated for change (Comment added) made by gkedziora
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Category: Scripting
Group: v11
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Gary Kedziora (gkedziora)
Assigned to: Miguel (migueljmol)
Summary: Large MO Coefficients

Initial Comment:
This is for Version 11.1.9

Parsing MOs from Gaussian Pop=Full does not work for large MO coeffients, which are common when diffuse basis functions are used.  When the coefficient becomes smaller than -100 then two number run together in the columns.  For example, 

 105        4S        -71.16107-104.21841 

This can be fixed, but there may be other large coefficients that can not be fixed by changing the output parser, so I recommend that the program exits gracefully when such a situation is encountered and allows visualization of the already read orbitals.  This is not a bad compromise since the MOs with large coefficients are high energy virtuals anyway.  

I tried using Pop=Regular, but that didn't work either, and the error message wasn't very helpful.



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>Comment By: Gary Kedziora (gkedziora)
Date: 2007-04-12 14:27

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The bugs exist in jmol-11.1.28 also.

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You can respond by visiting: 
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