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

Fix for 318 add-more-supported-basis-sets #342

Merged
merged 15 commits into from
Mar 16, 2024

Conversation

akhilshajan
Copy link
Collaborator

I have added new basis set and SAD guesses for each

@akhilshajan akhilshajan requested a review from agoetz March 15, 2024 17:34
@akhilshajan akhilshajan linked an issue Mar 15, 2024 that may be closed by this pull request
@akhilshajan akhilshajan changed the title Fix for 318 Fix for 318 add-more-supported-basis-sets Mar 15, 2024
Andreas Goetz added 4 commits March 16, 2024 12:48
These elements have G functions. The SAD guesses are thus wrong
and should not be used in the future if G functions are implemented.
K is supported, include it in comment
Copy link
Collaborator

@agoetz agoetz left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Looks good. I updated comments and removed SAD guess files for unsupported elements. I tested all basis sets with a B3LYP single point calculation on C2H6. Thanks!

@agoetz agoetz merged commit f5a80bd into master Mar 16, 2024
8 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
Status: Done
Development

Successfully merging this pull request may close these issues.

Add more supported basis sets
2 participants