A repository for reproducing the data and plots of https://arxiv.org/abs/2308.16873.
Run molecules/BH/dissociation_equilibrium.py to compute energies (HF, FCI, CASCI(5,4), MRPT2, SC-NEVPT2)
and store them in the pickle file BH_data_631G.pkl.
The computation takes about an hour on a single machine.
Figure 2 of the paper is created with molecules/BH/plot_pes.py.
The three stationary points are optimised at the CASCI(10,14) level using the script
molecules/H2O2/stationarypoint_opt.py, the resulting xyz-files are stored in the same folder.
With molecules/H2O2/pes_energies.py the energies reported in Table II of the paper are computed,
which takes about an hour on a single machine.
The scaling of the perturbation norm for H2O2 at the TS configuration as presented in Figure 4 and
in Table III is computed with molecules/H2O2/perturbation_norm.py.
The scaling of the perturbation norm for the Hydrogenchain as presented in Figure 5 and in
Table III is computed with molecules/hydrogenchain/perturbation_norm_chain.py.
The folder test contains some tests of the methods contained in the folder more_quant_chem_fewer_qub.
For questions, please send a mail to [email protected] or [email protected].