Hello,
My name is Margarita Bulatova and I am a Ph.D. student from the University of Jyvaskyla, Finland.
I hope that there is someone who can help me with my NCI calculations problem.
I have managed to solve test cases with NCI plot on my computer, however, when I tried it for my own systems it didn't work.
It gave me the Error: "At line 187 of file reader.f90 (unit = 10, file = 'pti2codchi3.wfn')
Fortran runtime error: Bad value during floating point read
Error termination. Backtrace:
Could not print backtrace: libbacktrace could not find executable to open".
I assume the problem is in the .wfn file, however, my .wfn input file looks similar to the example one, so I am very confused about what is wrong and how can I fix that issue.
So my question for you, did you use .wfn files for your nci calculations? If so, how did you generate them in Gaussian?
(My ones were generated with this input lines:"%NProcShared=24
%Chk=pti2cod-chi3-1-4.chk
%mem=30GB
#p PBE1PBE/gen EmpiricalDispersion=GD3 6D pseudo=read scfcyc=1000 gfprint pop=(full,NBO) Output=WFN"
Can you please give me a hint of what shall I do to overcome this problem?
With the hope for your help and best wishes,
Margarita
Hi Margarita,
I am facing the same problem as you and I have no clue what can be wrong on the wfn file.
Have you been able to find a solution?
Thanks.
Best regards,
Gerard
Dear Gerard Pareras Niell ,
Yes, I've got the answer from one of the software developers. Apparently, there is a bug in the original version of NCI-plot and if the system contains effective core potentials .wfn file can't be used.
However, this bug is fixed in Critic 2 program (https://github.com/aoterodelaroza/critic2 ), which has nci-plot functionality. At least my files were suitable for critic 2.
I hope this will help you. If you have any further questions, I'll be happy to help with them)!
Hi Margarita Bulatova
It worked!
Thank you very much for your kind help.
Best wishes,
Gerard
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