Add AEC/BAC for dlpno-ccsd(t)/def2svp//wb97xd/def2svp #606
+23,575
−185
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR adds AEC and BAC for the following level of theory:
sp: dlpno-ccsd(t)/def2svp def2svp/c NormalPNO using ORCA
opt/freq: wb97xd/def2svp using Gaussian
For Petersson-type BACs
Training RMSE/MAE before fitting: 18.08/13.86 kcal/mol
Training RMSE/MAE after fitting: 6.60/3.05 kcal/mol
1_dlpnoccsd(t)_def2svp__wb97xd_def2svp_errors.pdf
1_dlpnoccsd(t)_def2svp__wb97xd_def2svp_correlation.pdf
For Melius-type BACs
Training RMSE/MAE before fitting: 18.08/13.86 kcal/mol
Training RMSE/MAE after fitting: 6.77/3.70 kcal/mol
2_dlpnoccsd(t)_def2svp__wb97xd_def2svp_errors.pdf
2_dlpnoccsd(t)_def2svp__wb97xd_def2svp_correlation.pdf