SVWN reference Hessians

MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

BSD 3-Clause "New" or "Revised" License

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SVWN reference Hessians #424

Closed loriab closed 11 months ago

loriab commented 11 months ago

Description

After tightening screening (https://github.com/psi4/psi4/pull/2834) and adding analytic UHF Hessians (https://github.com/psi4/psi4/pull/2992), Psi4 has generated better references for SVWN Hessians, so replacing. (Originals were from psi4 also.)

Status

[x] Code base linted
[x] Ready to go

codecov[bot] commented 11 months ago

Codecov Report

Merging #424 (13b1f71) into master (8c9f0ab) will increase coverage by 1.55%. Report is 3 commits behind head on master. The diff coverage is n/a.

Additional details and impacted files

loriab commented 11 months ago

Good idea, done!