MANIFEST.in
README.md
setup.py
pople/__init__.py
pople/calculator.py
pople/energy_corrections.py
pople/orca_g4mp2.py
pople/orca_g4mp2_ctrl.py
pople/orca_printbas.py
pople/orca_run.py
pople/params_atomic.py
pople/params_spinorbit.py
pople/params_thermal.py
pople/principal_coord.py
pople/uniqatoms.py
pople/utilities.py
pople.egg-info/PKG-INFO
pople.egg-info/SOURCES.txt
pople.egg-info/dependency_links.txt
pople.egg-info/requires.txt
pople.egg-info/top_level.txt
pople/basis/GFHFB3
pople/basis/GFHFB4
pople/basis/GTBAS1
pople/basis/GTBAS1atm
pople/basis/GTBAS3
pople/basis/GTMP2largeXP
pople/basis/__init__.py
pople/tests/__init__.py
pople/tests/test_001_enthalpy_H2/ORCA.inp
pople/tests/test_001_enthalpy_H2/ORCA.out
pople/tests/test_001_enthalpy_H2/Thermochemistry.out
pople/tests/test_001_enthalpy_H2/__init__.py
pople/tests/test_001_enthalpy_H2/inp.py
pople/tests/test_002_ionizationenergy_H2O/ORCA.inp
pople/tests/test_002_ionizationenergy_H2O/ORCA.out
pople/tests/test_002_ionizationenergy_H2O/Thermochemistry.out
pople/tests/test_002_ionizationenergy_H2O/__init__.py
pople/tests/test_002_ionizationenergy_H2O/inp.py
pople/tests/test_003_enthalpy_H2_frozen_geom/ORCA.inp
pople/tests/test_003_enthalpy_H2_frozen_geom/ORCA.out
pople/tests/test_003_enthalpy_H2_frozen_geom/Thermochemistry.out
pople/tests/test_003_enthalpy_H2_frozen_geom/__init__.py
pople/tests/test_003_enthalpy_H2_frozen_geom/inp.py
pople/tests/test_004_electronaffinity_Cl/ORCA.inp
pople/tests/test_004_electronaffinity_Cl/ORCA.out
pople/tests/test_004_electronaffinity_Cl/Thermochemistry.out
pople/tests/test_004_electronaffinity_Cl/__init__.py
pople/tests/test_004_electronaffinity_Cl/inp.py
pople/tests/test_005_protonaffinity_NH3/ORCA.inp
pople/tests/test_005_protonaffinity_NH3/ORCA.out
pople/tests/test_005_protonaffinity_NH3/Thermochemistry.out
pople/tests/test_005_protonaffinity_NH3/__init__.py
pople/tests/test_005_protonaffinity_NH3/inp.py
pople/tests/test_006_bindingenergy_HFdimer/ORCA.inp
pople/tests/test_006_bindingenergy_HFdimer/ORCA.out
pople/tests/test_006_bindingenergy_HFdimer/Thermochemistry.out
pople/tests/test_006_bindingenergy_HFdimer/__init__.py
pople/tests/test_006_bindingenergy_HFdimer/inp.py
pople/tests/test_007_atomizationenergy_CH4/ORCA.inp
pople/tests/test_007_atomizationenergy_CH4/ORCA.out
pople/tests/test_007_atomizationenergy_CH4/Thermochemistry.out
pople/tests/test_007_atomizationenergy_CH4/__init__.py
pople/tests/test_007_atomizationenergy_CH4/inp.py
pople/tests/test_008_formationenthalpy_CH4/__init__.py
pople/tests/test_008_formationenthalpy_CH4/inp.py
pople/tests/test_009_methods_comparison_CH4/ORCA.inp
pople/tests/test_009_methods_comparison_CH4/ORCA.out
pople/tests/test_009_methods_comparison_CH4/Thermochemistry.out
pople/tests/test_009_methods_comparison_CH4/__init__.py
pople/tests/test_009_methods_comparison_CH4/inp.py
pople/tests/test_010_methods_comparison_C6H6_parallel/ORCA.inp
pople/tests/test_010_methods_comparison_C6H6_parallel/ORCA.out
pople/tests/test_010_methods_comparison_C6H6_parallel/README.txt
pople/tests/test_010_methods_comparison_C6H6_parallel/Thermochemistry.out
pople/tests/test_010_methods_comparison_C6H6_parallel/__init__.py
pople/tests/test_010_methods_comparison_C6H6_parallel/inp.py
pople/tests/test_010_methods_comparison_C6H6_parallel/parallel_env.sh