jagunther / more_quant_chem_fewer_qub

more_quant_chem_fewer_qub

A repository for reproducing the data and plots of https://arxiv.org/abs/2308.16873.

B-H dissocation curve

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.

H2O2

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.

Hydrogenchain

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.

Tests

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].