Skip to content
Discussion options

You must be logged in to vote

There is probably a degenerate set of MOs. If MOs are degenerate, then any linear combination is also a set of canonical MOs. So the mo_coeff matrix will be different, as will the ERIs, but the observables (such as the energy) will be the same.

Replies: 3 comments

Comment options

You must be logged in to vote
0 replies
Answer selected by sunqm
Comment options

You must be logged in to vote
0 replies
Comment options

You must be logged in to vote
0 replies
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Category
Q&A
Labels
None yet
3 participants
Converted from issue

This discussion was converted from issue #2478 on January 19, 2025 23:48.