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

x2c incompatible with cd fitting #931

Open
edoapra opened this issue Dec 31, 2023 · 0 comments
Open

x2c incompatible with cd fitting #931

edoapra opened this issue Dec 31, 2023 · 0 comments
Assignees
@edoapra @ngovind
Labels
bug

Comments

@edoapra
Copy link
Collaborator

edoapra commented Dec 31, 2023 •
edited

Describe the bug
When using x2c and a cd fitting basis set, the code stops with the error
"int_init: x2c could not find ao basis 0

See https://groups.google.com/g/nwchem-forum/c/H8KzleUD_mQ

Expected behavior
The code should stop with a more useful error message.
Worst case scenario: the x2c documentation should be updated.
@edoapra edoapra added the bug label Dec 31, 2023
edoapra added a commit to edoapra/nwchem that referenced this issue Jan 6, 2024
@edoapra
fix for nwchemgit#931
60f5d95
nwchemgit added a commit that referenced this issue Jan 15, 2024
@nwchemgit
Merge pull request #933 from edoapra/flaccid-fraction
2d9f8e6 
fix for #931
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@edoapra edoapra

@ngovind ngovind

Labels
bug
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@edoapra @ngovind