Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Additional documentation needed for xtb IR module #954

Open
xyzmjf opened this issue Jan 23, 2024 · 0 comments
Open

Additional documentation needed for xtb IR module #954

xyzmjf opened this issue Jan 23, 2024 · 0 comments

Comments

@xyzmjf
Copy link

xyzmjf commented Jan 23, 2024

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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant