"hmohuckeleigenvalue: Invalid result object type: null"

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

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