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

BAGEL engine with support for CASPT2 #215

Open
wants to merge 4 commits into
base: master
Choose a base branch
from
Open

BAGEL engine with support for CASPT2 #215

wants to merge 4 commits into from

Conversation

xmiaocat
Copy link

Based on #205 and #206, extended compatibility with all methods in BAGEL with analytical gradients (HF, DHF, MP2, CASSCF, and all variants of CASPT2). Added two examples using BAGEL engine.

Changes to the version by @ndyoshino:

  • Compatible with DHF and CASPT2
  • Uses CAS orbitals from the previous optimisation step as initial guess for the current one
  • Allows extra blocks in the input file
  • Allows CAS orbital guess for the first step
  • Use the "export" option of BAGEL to allow a easier and cleaner readout of energy and gradient
  • Proper incorporation of parallelisation with the help of the new argument "bagelexe"

@leeping
Copy link
Owner

leeping commented Jan 24, 2025

Thank you for the contribution! We are releasing the next version soon and I think this contribution would be best for the release that follows it.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@xmiaocat @leeping