Skip to content
New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

#

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

Jump to bottom

ECPs #2

Open
chburger opened this issue Jan 21, 2023 · 1 comment
Open

ECPs #2

chburger opened this issue Jan 21, 2023 · 1 comment

Comments

@chburger
Copy link

How about ECPs? AutoCAS does not seem to recognize them. Does it matter? Or should I erase the corresponding orbitals in the elements.py file?
@mmoerchen
Copy link

mmoerchen commented Feb 8, 2023 •
edited
Loading

Hi,

AutoCAS sets up all-electron calculations and sums the number of valence orbitals for each atom to determine the initial active space. You can modify the number of core and valence orbitals in chemical_elements.py.

Best,
Max

# for free to join this conversation on GitHub. Already have an account? # to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@chburger @mmoerchen