├── .flake8 ├── .github └── workflows │ ├── ci.yml │ └── run_ci.sh ├── .gitignore ├── README.md ├── data ├── gen_data.py ├── h2 │ ├── 0.5000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.5000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.5417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.5833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.6250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.6667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.7083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.7500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.7917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.8333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.8750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.9167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.9583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ └── 3.0000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy ├── h2o │ ├── 0.5000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.5000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.5417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.5833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.6250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.6667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.7083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.7500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.7917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.8333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.8750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.9167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.9583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ └── 3.0000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy ├── heh+ │ ├── 0.5000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.5833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.6667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.7917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.8750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 0.9667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.0833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.1667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.2917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.3750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.4667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.5833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.6667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.7917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.8750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 1.9667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.0833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.1667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.2917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.3750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4583 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.4667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.5000 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.5417 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.5833 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.6250 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.6667 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.7083 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.7500 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.7917 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.8333 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.8750 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── hcore.npy │ │ ├── nelecs.npy │ │ └── ovlp.npy │ ├── 2.9167 │ │ ├── ene_fci.npy │ │ ├── ene_nuc.npy │ │ ├── ene_rhf.npy │ │ ├── ene_uhf.npy │ │ ├── eri.npy │ │ ├── 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