Skip to content

Effect of two-particles integrals screening tolerance factor #112

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.

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

Open
jacharrym opened this issue Dec 28, 2024 · 0 comments
Open

Effect of two-particles integrals screening tolerance factor #112

jacharrym opened this issue Dec 28, 2024 · 0 comments
Assignees
Labels
bug Something isn't working

Comments

@jacharrym
Copy link
Collaborator

jacharrym commented Dec 28, 2024

The default two-particle integrals screening value of 1e-10 is causing errors in CI calculations with large basis sets involving high-energy virtual orbitals.
Apparently, some integrals are wrongly discarded. This effect accumulates when doing the atomic-to-molecular orbital transformation, resulting in lower repulsion between two virtual orbitals, then CI loses variationality and boom! Explodes.

Notes to myself.

  1. Add an input variable to select the integral screening tolerance
  2. Test different values for this system
GEOMETRY
        e-(Be)  AUG-CC-PVQZ     0.00    0.00    -6.0000 addParticles=0
        e-(Be)  AUG-CC-PVQZ     0.00    0.00    6.0000 
        Be       dirac           0.00    0.00    -6.0000 
        Be     dirac       	0.00	0.00	6.0000
END GEOMETRY

TASKS
	method = "UHF"
        configurationInteractionLevel ="CISD"
END TASKS

CONTROL
        readCoefficients=F
        numberOfCIstates=1
        CIdiagonalizationMethod = "JADAMILU"
        overlapEigenThreshold=1E-10
END CONTROL

INPUT_CI
        species="E-ALPHA" core=2 active=0
        species="E-BETA" core=2 active=0
END INPUT_CI

  1. Set a lower tolerance for CI
@jacharrym jacharrym added the bug Something isn't working label Dec 28, 2024
@jacharrym jacharrym self-assigned this Dec 28, 2024
jacharrym pushed a commit that referenced this issue Dec 30, 2024
jacharrym added a commit that referenced this issue Dec 30, 2024
jacharrym added a commit that referenced this issue Dec 30, 2024
jacharrym added a commit that referenced this issue Dec 30, 2024
jacharrym added a commit that referenced this issue Dec 30, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

1 participant