This tar file (All_Data.tar.gz) contains the data for the following work: Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations.

This includes all converged CASSCF data (CI vectors and MO coefficients) and geometries needed to reproduce the calculations in the manuscipt. In addition, absolute energies (in Hartree) for each system and method used in this work are included. All calculations were done in the ccpvdz basis and all active spaces were selected using the APC selection scheme in PySCF.


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######### Directories ##########
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1 - DielsAlder_66 - Converged wavefunctions and data for all Diels Alder states with an APC(6,6) active space
2 - DielsAlder_1212 - Converged wavefunctions and data for all Diels Alder states with an APC(12,12) active space
3 - RGD1_1212 - Converged wavefunctions and data for all RGD1 reactions with an APC(12,12) active space


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###### Diels Alder Data #######
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For the Diels Alder data each directory contains pickled dictionary objects named: STATE_NAME.pickle. These objects include the following keys and data:

System: Name of structure

geom: Structure geometry

mo_coeff: A numpy array of the converged molecular orbital coefficients from the CASSCF calculations. 

ci: A numpy array of the CI vector for the converged wavefunction

M_Diagnostic: M Diagnostic for multiconfigurational character

C0^2: The square of the leading CI coefficient, another diagnostic for multiconfigurational character

and absolute energies calculated at the following levels of theory:

HF, CASSCF, HF-PBE, tPBE, MP2, NEVPT2 


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########## RGD1 Data ###########
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This directory contains pickled dictionary objects named: MR_STRUCT_STATE.pickle where STRUCT is the reaction name from the RGD1 dataset and STATE is the state of the reaction (R, TS, or P). The following keys and data are included:

System: Name of structure

Subset: Class of reaction: B2F1, B2F2, or Small Molecule

geom: Structure geometry

mo_coeff: A numpy array of the converged molecular orbital coefficients

ci: A numpy array of the CI vector for the converged wavefunction

M_Diagnostic: M Diagnostic for multiconfigurational character

C0^2: The square of the leading CI coefficient, another diagnostic for multiconfigurational character

and absolute energies calculated at the following levels of theory:

HF, CASSCF, HF-PBE, tPBE, HF-PBE0, tPBE0, MP2, NEVPT2, B3LYP-D3