I'm trying to plot the IR spectrum of a molecule. I optimized the molecule and I calculated the frequencies (option -- hess).
If I understand correctly, to plot the spectrum I have to use the ir submodule with the --dftb hessian (obtained from the previous calculation) and --born charges (obtained from the previous calculation?). This is the command used:
xtb ir TPP_min.xyz --dftbplus hessian --born charges > out.log
And I obtain this error: " 'charges' file corrupted ... aborting"
Dear XTB developers,
I'm trying to plot the IR spectrum of a molecule. I optimized the molecule and I calculated the frequencies (option -- hess).
If I understand correctly, to plot the spectrum I have to use the ir submodule with the --dftb hessian (obtained from the previous calculation) and --born charges (obtained from the previous calculation?). This is the command used:
xtb ir TPP_min.xyz --dftbplus hessian --born charges > out.log
And I obtain this error: " 'charges' file corrupted ... aborting"
Could you help me to solve the problem?
Attached file: file.zip