Semiempirical-DFT mapping and semiempirical splitting#10
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craabreu wants to merge 2 commits intoQuantumPioneer:mainfrom
Open
Semiempirical-DFT mapping and semiempirical splitting#10craabreu wants to merge 2 commits intoQuantumPioneer:mainfrom
craabreu wants to merge 2 commits intoQuantumPioneer:mainfrom
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This PR adds notebooks for mapping semiempirical calculation results to their DFT counterparts and for splitting transition-state semiempirical results into AM1, PM7, and XTB calculations.