"hmohuckeleigenvalue: Invalid result object type: null"

User 677b9c22ff

09-05-2016 22:26:58

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

ChemAxon d51151248d

12-05-2016 13:37:36

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