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

Adaptive grids from DeMon #52

Open
susilehtola opened this issue Jul 3, 2023 · 0 comments
Open

Adaptive grids from DeMon #52

susilehtola opened this issue Jul 3, 2023 · 0 comments
Labels
new-functionality Adds a capability to GauXC

Comments

@susilehtola
Copy link
Contributor

susilehtola commented Jul 3, 2023 •
edited
Loading

J. Chem. Phys. 121, 681–690 (2004) describes an adaptive grid algorithm based on converging the diagonal Fock matrix elements to the specified threshold. The number of radial points is chosen by an semiempirical scheme, while the number of angular points is determined by trial and error.

An older algorithm in J. Chem. Phys. 108, 3226–3234 (1998) does the same for overlap matrices. This is useful in some use cases, but doesn't afford sufficient accuracy for Fock matrices.
@wavefunction91 wavefunction91 added the new-functionality Adds a capability to GauXC label Oct 25, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
new-functionality Adds a capability to GauXC
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@susilehtola @wavefunction91