├── LICENCE.txt ├── MANIFEST.in ├── README.rst ├── diffiqult ├── Basis.py ├── Dipole.py ├── Eigen.py ├── Energy.py ├── Integrals.py ├── Linesearch.py ├── Minimize.py ├── Molecule.py ├── Optimize.py ├── Param.py ├── Readmolden.py ├── Sample.py ├── Task.py ├── Tools.py └── __init__.py ├── docs ├── Makefile ├── conf.py ├── diffiqult.rst ├── h2o_3g_MO_1.gif ├── index.rst ├── intro.rst └── todo.rst ├── examples ├── h2_optimization │ ├── h2_sto_3g.npy │ ├── h2_sto_3g.out │ └── h2_sto_3g.py └── h2o_optimization │ ├── h2_sto_3g.out │ ├── h2o_sto_2g.out │ └── h2o_sto_2g.py ├── files └── h2o_3g_MO_1.gif ├── mfput.log ├── setup.py └── tests ├── Eri_benck.npy ├── README.md ├── Test.py ├── Test.pyc ├── a ├── ch2o.out ├── ch4.out ├── h2.out ├── h2o.out ├── hcn.out ├── output.molden └── test ├── ch2o_eri_pyquante.out ├── ch2o_kinetics_pyquante.out ├── ch2o_nuclear_pyquante.out ├── ch2o_overlap_pyquante.out ├── ch4_eri_pyquante.out ├── ch4_kinetics_pyquante.out ├── ch4_nuclear_pyquante.out ├── 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