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

openorbitaloptimizer #3136

Draft
wants to merge 5 commits into
base: master
Choose a base branch
from
Draft

openorbitaloptimizer #3136

wants to merge 5 commits into from

Conversation

loriab
Copy link
Member

@loriab loriab commented Feb 23, 2024 •
edited by susilehtola

Description

Implements OpenOrbitalOptimizer support in Psi4.

User API & Changelog headlines

  • (Optional) If OpenOrbitalOptimizer support is enabled at compile-time, an improved atomic Hartree-Fock solver is used in the SAD, SADMO, and HUCKEL guesses. In contrast to the legacy solver in Psi4, the OpenOrbitalOptimizer atomic self-consistent field is fully symmetry aware, which is especially important for e.g. transition metal atoms.

Dev notes & details

  • Feature1
  • Feature2

Questions

  • Question1

Checklist

Status

  • Ready for review
  • Ready for merge

@susilehtola susilehtola mentioned this pull request Feb 24, 2024
Open
@susilehtola susilehtola mentioned this pull request Jun 5, 2024
Open
9 tasks
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.

None yet
1 participant
@loriab