Skip to content

[WIP] Incorporate PySCF CCSDT and Q - #289

Draft
mscho527 wants to merge 2 commits into
mainfrom
cctq
Draft

[WIP] Incorporate PySCF CCSDT and Q#289
mscho527 wants to merge 2 commits into
mainfrom
cctq

Conversation

@mscho527

@mscho527 mscho527 commented Sep 2, 2026

Copy link
Copy Markdown
Member

PySCF 2.12.0 added CCSDT and CCSDTQ. This PR adds the functionalities as options for the fragment solver.

  • Migrate energy reconstruction scheme from quemb_qpe
  • Assert chemical potential only, add chem pot evaluation
  • Add tests
  • Modify dependencies

@mscho527 mscho527 added the enhancement New feature or request label Sep 2, 2026
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

enhancement New feature or request

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants