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

ReactionMechanismGenerator / ARC Public

Notifications You must be signed in to change notification settings
Fork 24
Star 46

Code
Issues 82
Pull requests 25
Actions
Projects
Wiki
Security
Insights

Additional navigation options

Code
Issues
Pull requests
Actions
Projects
Wiki
Security
Insights

Modified MRCI implementation in Molpro and Orca adapters#746

Open

alongd wants to merge 16 commits intomainReactionMechanismGenerator/ARC:mainfrom

mrciReactionMechanismGenerator/ARC:mrciCopy head branch name to clipboard

Conversation Commits16 (16)Checks Files changed

Open

Modified MRCI implementation in Molpro and Orca adapters#746
alongd wants to merge 16 commits intomainfrom
mrci

Commits

Commits on Aug 28, 2025

Added parse_active_space() to parser
alongd
committed
Tests: parse active space
alongd
committed
Added the .active attr to Species
alongd
committed
Added MRCI to Orca's adapter
alongd
committed
Tests: Creating input files in Orca
alongd
committed
MRCI modifications in Molpro's adapter
alongd
committed
MRCI treatment in Scheduler
alongd
committed
Fix Orca determine_ess_status
alongd
committed
Tests: Detect successful MRCI run in Orca
alongd
committed
Added reaction MRCI example
alongd
committed
Docs: Documented the new MRCI feature
alongd
committed
Added CASPT2 (RS2C) multireference support for Molpro
alongd
committed
Removed MRCI from inputs.py
alongd
committed
Always print NATURAL ORBITALS in Molpro
alongd
committed
Use occ and closed in Molpro
alongd
committed
Tests: Molpro input files
alongd
committed

Footer

© 2025 GitHub, Inc.

Footer navigation

Terms
Privacy
Security
Status
Community
Docs
Contact

You can’t perform that action at this time.