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

Natural orbitals for MP2 #72

Open
fsmoncadaa opened this issue Feb 29, 2024 · 0 comments
Open

Natural orbitals for MP2 #72

fsmoncadaa opened this issue Feb 29, 2024 · 0 comments
Labels
enhancement New feature or request

Comments

@fsmoncadaa
Copy link
Collaborator

When we compute the MP2 energies, we can use the same integrals to get the first order corrections to the wavefunction, which then we could use to get a density matrix and natural orbitals
@fsmoncadaa fsmoncadaa added the enhancement New feature or request label Feb 29, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
enhancement New feature or request
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@fsmoncadaa