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.

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

Add dlpno-ccsd(t)-f12/cc-pvdz//wb97m-v/def2-tzvpd to the reference database #411

Draft
wants to merge 3 commits into
base: master
Choose a base branch
from

Conversation

amarkpayne
Copy link
Member

Full model chemistry is #uHF dlpno-ccsd(t)-f12 cc-pvtz-f12 aug-cc-pvtz/c cc-pvtz-f12-cabs TightSCF tightPNO. In the coming days I will do data validation on this and the other model chemistries being added, so this PR is currently a work in progress.

This should not be merged in before the model chemistry standardization PR.

Colin Grambow and others added 3 commits May 25, 2020 12:03
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant