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"hmohuckeleigenvalue: Invalid result object type: null"
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Tobias

Joined: 26 Jan 2005
Posts: 580

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Link to postPosted: Mon May 09, 2016 11:26 pmPost subject: "hmohuckeleigenvalue: Invalid result object type: null" Reply with quote

Hi,

I am using cxcalc version 16.4.11.0. I am piping some results in a text file.

works

cxcalc   hmohuckeleigenvalue hmohuckeleigenvector hmohuckelorbitals "C1=CC=CC=C1"

error  

cxcalc   hmohuckeleigenvalue hmohuckeleigenvector hmohuckelorbitals "CCC"
[#6]-[#6]-[#6]  1                       "hmohuckeleigenvalue: Invalid result object type: null"
[#6]-[#6]-[#6]  1                       "hmohuckeleigenvector: Invalid result object type: null"
[#6]-[#6]-[#6]  1                       "hmohuckelorbitals: Invalid result object type: null"
id      Eigenvalue      Eigenvector     Orbitals
1

Same is true for huckeleigenvalue huckeleigenvector huckelorbitals

 

Would it be possible to just correctly say; NA or 0. When redirecting that into a text file it will throw the error above because CCC is not an aromatic compound.

Cheers

Tobias

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Thu May 12, 2016 2:37 pmPost subject: Reply with quote

Hi Tobias, 

Yes, a more informative message would be better to inform the user if the calculation makes no sense. We put this issue on our backlog list and solve it as soon as our priorities allow us. 

Daniel

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