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.

Sign up for GitHub

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

Jump to bottom

Add NMR prediction #103

Open
stevenkbennett opened this issue Jul 2, 2021 · 0 comments
Open

Add NMR prediction #103

stevenkbennett opened this issue Jul 2, 2021 · 0 comments
Assignees
@stevenkbennett

Comments

@stevenkbennett
Copy link
Contributor

NMR prediction will be useful for both BuildingBlocks and ConstructedMolecules.
Possible implementations could include implementing a ORCA base class within stko, using the Gauge-Independent Atomic Orbitals method.
Planning to use stko alongside https://github.com/stevenkbennett/NMRvis for this
@stevenkbennett stevenkbennett self-assigned this Jul 2, 2021
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@stevenkbennett stevenkbennett

Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@stevenkbennett