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README.md
setup.cfg
setup.py
molSimplify/__init__.py
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molSimplify/Classes/__init__.py
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molSimplify/Classes/hessian_modify.py
molSimplify/Classes/ligand.py
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tests/refs/bidentate_new/fe_oct_2_smi8_3_s_1_conf_1.molinp
tests/refs/bidentate_new/fe_oct_2_smi8_3_s_1_conf_1.report
tests/refs/bidentate_new/fe_oct_2_smi8_3_s_1_conf_1.xyz
tests/refs/bidentate_new/fe_oct_2_smi9_3_s_1_conf_1.molinp
tests/refs/bidentate_new/fe_oct_2_smi9_3_s_1_conf_1.report
tests/refs/bidentate_new/fe_oct_2_smi9_3_s_1_conf_1.xyz
tests/refs/bidentate_new/jobscript
tests/refs/bidentate_new/terachem_input
tests/refs/old_ref_cp/example_1.report
tests/refs/old_ref_cp/example_1.xyz
tests/refs/old_ref_cp/example_1_noff.report
tests/refs/old_ref_cp/example_1_noff.xyz
tests/refs/old_ref_cp/example_3.report
tests/refs/old_ref_cp/example_3.xyz
tests/refs/old_ref_cp/example_3_noff.report
tests/refs/old_ref_cp/example_3_noff.xyz
tests/refs/old_ref_cp/example_5.report
tests/refs/old_ref_cp/example_5.xyz
tests/refs/old_ref_cp/example_5_noff.report
tests/refs/old_ref_cp/example_5_noff.xyz
tests/refs/old_ref_cp/example_7.report
tests/refs/old_ref_cp/example_7.xyz
tests/refs/old_ref_cp/example_8.report
tests/refs/old_ref_cp/example_8.xyz
tests/refs/old_ref_cp/example_9.report
tests/refs/old_ref_cp/example_9.xyz
tests/refs/old_ref_cp/molcas_caspt2.qcin
tests/refs/old_ref_cp/molcas_caspt2.report
tests/refs/old_ref_cp/molcas_caspt2.xyz
tests/refs/old_ref_cp/molcas_casscf.qcin
tests/refs/old_ref_cp/molcas_casscf.report
tests/refs/old_ref_cp/molcas_casscf.xyz
tests/refs/old_ref_cp/orca_ccsdt.qcin
tests/refs/old_ref_cp/orca_ccsdt.report
tests/refs/old_ref_cp/orca_ccsdt.xyz
tests/refs/old_ref_cp/orca_dft.qcin
tests/refs/old_ref_cp/orca_dft.report
tests/refs/old_ref_cp/orca_dft.xyz
tests/refs/ref_new/example_1.report
tests/refs/ref_new/example_1.xyz
tests/refs/ref_new/example_1_noff.report
tests/refs/ref_new/example_1_noff.xyz
tests/refs/ref_new/example_3.report
tests/refs/ref_new/example_3.xyz
tests/refs/ref_new/example_3_noff.report
tests/refs/ref_new/example_3_noff.xyz
tests/refs/ref_new/example_5.report
tests/refs/ref_new/example_5.xyz
tests/refs/ref_new/example_7.report
tests/refs/ref_new/example_7.xyz
tests/refs/ref_new/example_8.report
tests/refs/ref_new/example_8.xyz
tests/refs/ref_new/molcas_caspt2.qcin
tests/refs/ref_new/molcas_caspt2.report
tests/refs/ref_new/molcas_caspt2.xyz
tests/refs/ref_new/molcas_casscf.qcin
tests/refs/ref_new/molcas_casscf.report
tests/refs/ref_new/molcas_casscf.xyz
tests/refs/ref_new/orca_ccsdt.qcin
tests/refs/ref_new/orca_ccsdt.report
tests/refs/ref_new/orca_ccsdt.xyz
tests/refs/ref_new/orca_dft.qcin
tests/refs/ref_new/orca_dft.report
tests/refs/ref_new/orca_dft.xyz