Skip to content

Added BH3 output file #6

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
Open
CodeAnt100 wants to merge 2 commits into
base: master
Choose a base branch
from
Open

Added BH3 output file #6

CodeAnt100 wants to merge 2 commits into from

Conversation

@CodeAnt100
Copy link
Member

@CodeAnt100 CodeAnt100 commented Apr 12, 2023

No description provided.

@ndattani
Copy link
Member

ndattani commented Apr 13, 2023

  • Only the BH3 data is added in this Pull Request so far, whereas both the BH3 and BH3+ data are supposed to be included.
  • Please check the bottom of the file that you added. Was it for configuration interaction or for coupled cluster? Now please check on Discord, was the request to see an output file for configuration interaction or for coupled cluster?

@CodeAnt100
Copy link
Member Author

CodeAnt100 commented Apr 13, 2023

My previous file contained only part of the results, which is why CISD values were at the bottom instead of CCSD(T). I've now corrected that and separated the calculations for the neutral and cation molecules (and put them into BH3 and BH3+ respectively.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

2 participants

@CodeAnt100 @ndattani