Skip to content

Navigation Menu

Appearance settings

View all features
- BY COMPANY SIZE
  Enterprises
  Small and medium teams
  Startups
  Nonprofits
- BY USE CASE
  App Modernization
  DevSecOps
  DevOps
  CI/CD
  View all use cases
- BY INDUSTRY
  Healthcare
  Financial services
  Manufacturing
  Government
  View all industries
View all solutions
- EXPLORE BY TOPIC
  AI
  Software Development
  DevOps
  Security
  View all topics
- EXPLORE BY TYPE
  Customer stories
  Events & webinars
  Ebooks & reports
  Business insights
  GitHub Skills
- SUPPORT & SERVICES
  Documentation
  Customer support
  Community forum
  Trust center
  Partners
- COMMUNITY
  GitHub SponsorsFund open source developers
- PROGRAMS
  Security Lab
  Maintainer Community
  Accelerator
  Archive Program
- REPOSITORIES
  Topics
  Trending
  Collections
- ENTERPRISE SOLUTIONS
  Enterprise platformAI-powered developer platform
- AVAILABLE ADD-ONS
  GitHub Advanced SecurityEnterprise-grade security features
  Copilot for BusinessEnterprise-grade AI features
  Premium SupportEnterprise-grade 24/7 support
Pricing

Search code, repositories, users, issues, pull requests...

Search

Clear

Search syntax tips

Provide feedback

We read every piece of feedback, and take your input very seriously.

Include my email address so I can be contacted

Saved searches

Use saved searches to filter your results more quickly

Name

Query

To see all available qualifiers, see our documentation.

Appearance settings

You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.

Dismiss alert

cclib /cclib-dataPublic

Notifications You must be signed in to change notification settings
Fork 27
Star 10

Code
Issues6
Pull requests6
Actions
Security
Insights

Additional navigation options

Code
Issues
Pull requests
Actions
Security
Insights

Pull requests: cclib/cclib-data

Labels 29 Milestones 0

Labels 29 Milestones 0

New pull requestNew

6 Open 249 Closed

6 Open 249 Closed

Author

Filter by author

Loading

Uh oh!

There was an error while loading. Please reload this page.

Label

Filter by label

Loading

Uh oh!

There was an error while loading. Please reload this page.

Use alt + click/return to exclude labels

or ⇧ + click/return for logical OR

Projects

Filter by project

Loading

Uh oh!

There was an error while loading. Please reload this page.

Milestones

Filter by milestone

Loading

Uh oh!

There was an error while loading. Please reload this page.

Reviews

Filter by reviews

No reviews Review required Approved review Changes requested

Assignee

Filter by who’s assigned

Assigned to nobody

Loading

Uh oh!

There was an error while loading. Please reload this page.

Sort

Sort by

Newest Oldest Most commented Least commented Recently updated Least recently updated Best match

Most reactions

Pull requests list

chore(deps): update cachix/cachix-action digest to 3ba601f dependencies github_actions

#262 opened Jan 24, 2026 by renovatebot

Loading…

1 task

QChem: ALMO-CIS excited state calculation QChem regression

#230 opened Jul 6, 2025 by berquist • Draft

ORCA: singly-excited state calculation with over 1000 MOs ORCA regression

#229 opened Jul 5, 2025 by berquist • Draft

Gaussian: linear molecule with stars for rotational constant Gaussian regression

#223 opened Jun 9, 2025 by berquist • Draft

Gaussian: constrained geometry optimization + frequencies Gaussian regression

#217 opened Jun 5, 2025 by berquist

Loading…

problem file for issue 1009-overlap bug GAMESS

#177 opened Sep 29, 2023 by amandadumi

Loading…

ProTip! Adding no:label will show everything without a label.

Footer

© 2026 GitHub, Inc.

Footer navigation

Terms
Privacy
Security
Status
Community
Docs
Contact

You can’t perform that action at this time.