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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.
Add an input variable to select the integral screening tolerance
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
Set a lower tolerance for CI
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: