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xtb ir [options] --dftbplus [hessian] --born [borncharges]
It seems the --dftbplus and --born parameters are mandatory.
Does this imply that another code such as DFTB+ must be run in order to calculate a Hessian matrix for example?
What code is run to create the mandatory borncharges file.
Hopefully it is a relatively simple issue to address.
Is there an end to end workflow that shows the commands that need to be run starting from an unoptimised 3D xyz file?
This is fantastic software for the scientific community. It has been very valuable to me in (for example) computing relative energies of tautomers, but I cannot get the IR spectrum calculation to work at the moment.
The text was updated successfully, but these errors were encountered:
I would like to reproduce some of the calculations or IR spectra in this paper ( https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8404482/ ). To try this I have been reading the documentation on the IR submodule at this link https://xtb-docs.readthedocs.io/en/latest/xtb_ir.html.
I am not sure how to interpret this command line in the documentation
xtb ir [options] --dftbplus [hessian] --born [borncharges]
It seems the --dftbplus and --born parameters are mandatory.
Does this imply that another code such as DFTB+ must be run in order to calculate a Hessian matrix for example?
What code is run to create the mandatory borncharges file.
Hopefully it is a relatively simple issue to address.
Is there an end to end workflow that shows the commands that need to be run starting from an unoptimised 3D xyz file?
This is fantastic software for the scientific community. It has been very valuable to me in (for example) computing relative energies of tautomers, but I cannot get the IR spectrum calculation to work at the moment.
The text was updated successfully, but these errors were encountered: