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pyscf
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Issues
A
pyscf\grad\ucisd.py
2 5 -
A
examples\gto\20-ao_integrals_sph_to_spinor.py
 3 -
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pyscf\grad\uks.py
28 11 -
A
examples\scf\24-tune_diis.py
 3 -
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examples\2-benchmark\c60.py
 2 -
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examples\mcscf\32-beh2_scan\BeH2-scan.py
2 1 -
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pyscf\cc\ccsd_t.py
20 9 -
A
pyscf\gto\basis\dyall_dz.py
 2 -
A
examples\scf\31-cr_atom_rohf_tune_init_guess.py
 1 -
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pyscf\gto\basis\dyall_tz.py
 2 -
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examples\gto\20-soc_ecp.py
 5 -
A
pyscf\cc\ccsd_t_lambda_slow.py
5 5 -
A
.github\workflows\run_ci.sh
 2 -
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docker\conda-env\build-conda.sh
 1 -
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examples\agf2\04-restart.py
 1 -
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examples\dft\32-xcfun_as_default.py
 3 -
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examples\mcscf\33-make_init_guess\18-dmet_cas_for_feporph.py
3 1 -
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pyscf\cc\ccsd_t_rdm_slow.py
11 5 -
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pyscf\cc\ccsd_t_slow.py
11 5 -
A
examples\mcscf\34-init_guess_localization.py
 1 -