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  • Orbital transformation
    • pyscfad.ao2mo
      • pyscfad.ao2mo.general
      • pyscfad.ao2mo.addons
        • pyscfad.ao2mo.addons.load
        • pyscfad.ao2mo.addons.restore
      • pyscfad.ao2mo.incore
        • pyscfad.ao2mo.incore.full
        • pyscfad.ao2mo.incore.general
  • Coupled cluster methods
    • pyscfad.cc
      • pyscfad.cc.RCCSD
      • pyscfad.cc.ccsd
        • pyscfad.cc.ccsd.CCSD
        • pyscfad.cc.ccsd.amplitudes_to_vector
        • pyscfad.cc.ccsd.energy
        • pyscfad.cc.ccsd.kernel
        • pyscfad.cc.ccsd.update_amps
        • pyscfad.cc.ccsd.vector_to_amplitudes
      • pyscfad.cc.ccsd_rdm
      • pyscfad.cc.ccsd_t
        • pyscfad.cc.ccsd_t.kernel
      • pyscfad.cc.ccsd_t_slow
        • pyscfad.cc.ccsd_t_slow.P3
        • pyscfad.cc.ccsd_t_slow.P6
        • pyscfad.cc.ccsd_t_slow.energy
        • pyscfad.cc.ccsd_t_slow.get_d3
        • pyscfad.cc.ccsd_t_slow.get_ovvv
        • pyscfad.cc.ccsd_t_slow.get_v_6d
        • pyscfad.cc.ccsd_t_slow.get_w_6d
        • pyscfad.cc.ccsd_t_slow.iterative_kernel
        • pyscfad.cc.ccsd_t_slow.kernel
        • pyscfad.cc.ccsd_t_slow.r3_6d
        • pyscfad.cc.ccsd_t_slow.run_diis
        • pyscfad.cc.ccsd_t_slow.update_amps
      • pyscfad.cc.dfccsd
        • pyscfad.cc.dfccsd.RCCSD
      • pyscfad.cc.dfdcsd
        • pyscfad.cc.dfdcsd.RDCSD
      • pyscfad.cc.gccsd_t
        • pyscfad.cc.gccsd_t.kernel
        • pyscfad.cc.gccsd_t.spatial2spin
      • pyscfad.cc.rccsd
        • pyscfad.cc.rccsd.RCCSD
        • pyscfad.cc.rccsd.amplitude_equation
        • pyscfad.cc.rccsd.update_amps
      • pyscfad.cc.rintermediates
        • pyscfad.cc.rintermediates.Loo
        • pyscfad.cc.rintermediates.Lvv
        • pyscfad.cc.rintermediates.W1ovov
        • pyscfad.cc.rintermediates.W1ovvo
        • pyscfad.cc.rintermediates.W2ovov
        • pyscfad.cc.rintermediates.W2ovvo
        • pyscfad.cc.rintermediates.Woooo
        • pyscfad.cc.rintermediates.Wooov
        • pyscfad.cc.rintermediates.Wovoo
        • pyscfad.cc.rintermediates.Wovov
        • pyscfad.cc.rintermediates.Wovvo
        • pyscfad.cc.rintermediates.Wvovv
        • pyscfad.cc.rintermediates.Wvvvo
        • pyscfad.cc.rintermediates.Wvvvv
        • pyscfad.cc.rintermediates.cc_Foo
        • pyscfad.cc.rintermediates.cc_Fov
        • pyscfad.cc.rintermediates.cc_Fvv
        • pyscfad.cc.rintermediates.cc_Woooo
        • pyscfad.cc.rintermediates.cc_Wvoov
        • pyscfad.cc.rintermediates.cc_Wvovo
        • pyscfad.cc.rintermediates.cc_Wvvvv
  • Density fitting
    • pyscfad.df
      • pyscfad.df.addons
        • pyscfad.df.addons.load
        • pyscfad.df.addons.make_auxmol
        • pyscfad.df.addons.restore
      • pyscfad.df.df
        • pyscfad.df.df.DF
      • pyscfad.df.df_jk
        • pyscfad.df.df_jk.get_jk
        • pyscfad.df.df_jk.get_jk_gen
      • pyscfad.df.incore
        • pyscfad.df.incore.cholesky_eri
        • pyscfad.df.incore.int3c_cross_jvp
  • DFT methods
    • pyscfad.dft
      • pyscfad.dft.libxc
        • pyscfad.dft.libxc.eval_xc
      • pyscfad.dft.numint
        • pyscfad.dft.numint.NumInt
        • pyscfad.dft.numint.eval_mat
        • pyscfad.dft.numint.eval_rho
        • pyscfad.dft.numint.nr_nlc_vxc
        • pyscfad.dft.numint.nr_rks
        • pyscfad.dft.numint.nr_uks
      • pyscfad.dft.rks
        • pyscfad.dft.rks.KohnShamDFT
        • pyscfad.dft.rks.RKS
        • pyscfad.dft.rks.VXC
        • pyscfad.dft.rks.energy_elec
        • pyscfad.dft.rks.get_veff
        • pyscfad.dft.rks.prune_small_rho_grids_
      • pyscfad.dft.uks
        • pyscfad.dft.uks.UKS
        • pyscfad.dft.uks.energy_elec
        • pyscfad.dft.uks.get_veff
  • Full CI
    • pyscfad.fci
      • pyscfad.fci.solve_fci
      • pyscfad.fci.fci_slow
        • pyscfad.fci.fci_slow.absorb_h1e
        • pyscfad.fci.fci_slow.contract_2e
        • pyscfad.fci.fci_slow.fci_ovlp
        • pyscfad.fci.fci_slow.get_occ_loc
        • pyscfad.fci.fci_slow.kernel
        • pyscfad.fci.fci_slow.make_hdiag
  • Geometry optimization
    • pyscfad.geomopt
      • pyscfad.geomopt.optimize
      • pyscfad.geomopt.optimize_mpi
      • pyscfad.geomopt.geometric_solver
        • pyscfad.geomopt.geometric_solver.PySCFADEngine
        • pyscfad.geomopt.geometric_solver.kernel
  • Molecular information
    • pyscfad.gto
      • pyscfad.gto.eval_gto
        • pyscfad.gto.eval_gto.eval_gto
      • pyscfad.gto.mole
        • pyscfad.gto.mole.Mole
        • pyscfad.gto.mole.inter_distance
        • pyscfad.gto.mole.nao_nr_range
      • pyscfad.gto.mole_lite
        • pyscfad.gto.mole_lite.MoleLite
        • pyscfad.gto.mole_lite.gaussian_int
        • pyscfad.gto.mole_lite.gto_norm
        • pyscfad.gto.mole_lite.make_atm_env
        • pyscfad.gto.mole_lite.make_bas_env
        • pyscfad.gto.mole_lite.make_env
      • pyscfad.gto.moleintor
        • pyscfad.gto.moleintor.intor
        • pyscfad.gto.moleintor.intor_cross
      • pyscfad.gto.moleintor_lite
        • pyscfad.gto.moleintor_lite.getints_jvp
  • GW methods
    • pyscfad.gw
      • pyscfad.gw.rpa
        • pyscfad.gw.rpa.RPA
        • pyscfad.gw.rpa.get_rho_response
        • pyscfad.gw.rpa.get_rpa_ecorr
        • pyscfad.gw.rpa.kernel
  • Machine learning
    • pyscfad.ml
      • pyscfad.ml.gto
        • pyscfad.ml.gto.basis_array
        • pyscfad.ml.gto.mole_pad
      • pyscfad.ml.scf
        • pyscfad.ml.scf.hf
        • pyscfad.ml.scf.hf_pad
      • pyscfad.ml.xtb
        • pyscfad.ml.xtb.param
        • pyscfad.ml.xtb.xtb_pad
  • MP2 methods
    • pyscfad.mp
      • pyscfad.mp.dfmp2
        • pyscfad.mp.dfmp2.MP2
        • pyscfad.mp.dfmp2.kernel
      • pyscfad.mp.mp2
        • pyscfad.mp.mp2.MP2
        • pyscfad.mp.mp2.RMP2
        • pyscfad.mp.mp2.make_rdm1
  • Methods for Solids
    • pyscfad.pbc
      • pyscfad.pbc.df
        • pyscfad.pbc.df.df_jk
        • pyscfad.pbc.df.fft
        • pyscfad.pbc.df.fft_jk
      • pyscfad.pbc.dft
        • pyscfad.pbc.dft.KRKS
        • pyscfad.pbc.dft.RKS
        • pyscfad.pbc.dft.gen_grid
        • pyscfad.pbc.dft.krks
        • pyscfad.pbc.dft.numint
        • pyscfad.pbc.dft.rks
      • pyscfad.pbc.gto
        • pyscfad.pbc.gto.cell
        • pyscfad.pbc.gto.cell_lite
        • pyscfad.pbc.gto.eval_gto
        • pyscfad.pbc.gto.pseudo
      • pyscfad.pbc.lib
        • pyscfad.pbc.lib.kpts_helper
      • pyscfad.pbc.scf
        • pyscfad.pbc.scf.KRHF
        • pyscfad.pbc.scf.RHF
        • pyscfad.pbc.scf.hf
        • pyscfad.pbc.scf.khf
        • pyscfad.pbc.scf.khf_lite
      • pyscfad.pbc.tools
        • pyscfad.pbc.tools.pbc
  • Property methods
    • pyscfad.prop
      • pyscfad.prop.polarizability
        • pyscfad.prop.polarizability.rhf
      • pyscfad.prop.thermo
        • pyscfad.prop.thermo.vib
  • Hartree-Fock methods
    • pyscfad.scf
      • pyscfad.scf.RHF
      • pyscfad.scf.ROHF
      • pyscfad.scf.UHF
      • pyscfad.scf.addons
        • pyscfad.scf.addons.canonical_orth_
        • pyscfad.scf.addons.get_occ_smearing
      • pyscfad.scf.anderson
        • pyscfad.scf.anderson.Anderson
        • pyscfad.scf.anderson.AndersonState
        • pyscfad.scf.anderson.anderson_step
        • pyscfad.scf.anderson.minimize_residual
        • pyscfad.scf.anderson.update_history
      • pyscfad.scf.chkfile
        • pyscfad.scf.chkfile.dump_scf
      • pyscfad.scf.cphf
        • pyscfad.scf.cphf.solve
        • pyscfad.scf.cphf.solve_nos1
      • pyscfad.scf.diis
        • pyscfad.scf.diis.CDIIS
        • pyscfad.scf.diis.DIIS
        • pyscfad.scf.diis.SCFDIIS
        • pyscfad.scf.diis.SCF_DIIS
        • pyscfad.scf.diis.get_err_vec
        • pyscfad.scf.diis.get_err_vec_orig
        • pyscfad.scf.diis.get_err_vec_orth
      • pyscfad.scf.hf
        • pyscfad.scf.hf.RHF
        • pyscfad.scf.hf.SCF
        • pyscfad.scf.hf.dip_moment
        • pyscfad.scf.hf.dot_eri_dm
        • pyscfad.scf.hf.energy_elec
        • pyscfad.scf.hf.energy_tot
        • pyscfad.scf.hf.get_fock
        • pyscfad.scf.hf.kernel
        • pyscfad.scf.hf.level_shift
        • pyscfad.scf.hf.make_rdm1
      • pyscfad.scf.hf_lite
        • pyscfad.scf.hf_lite.SCF
        • pyscfad.scf.hf_lite.SCFLite
        • pyscfad.scf.hf_lite.get_grad
        • pyscfad.scf.hf_lite.get_homo_lumo_energy
        • pyscfad.scf.hf_lite.get_occ
        • pyscfad.scf.hf_lite.kernel
        • pyscfad.scf.hf_lite.update_dm
      • pyscfad.scf.rohf
        • pyscfad.scf.rohf.ROHF
        • pyscfad.scf.rohf.get_fock
        • pyscfad.scf.rohf.get_occ
        • pyscfad.scf.rohf.get_roothaan_fock
        • pyscfad.scf.rohf.make_rdm1
      • pyscfad.scf.sp2
        • pyscfad.scf.sp2.dot2
        • pyscfad.scf.sp2.gershgorin_real_bounds
        • pyscfad.scf.sp2.scf
        • pyscfad.scf.sp2.sp2
        • pyscfad.scf.sp2.update_dm
        • pyscfad.scf.sp2.update_sp2_dm
      • pyscfad.scf.uhf
        • pyscfad.scf.uhf.UHF
  • TDSCF methods
    • pyscfad.tdscf
      • pyscfad.tdscf.rhf
        • pyscfad.tdscf.rhf.CIS
        • pyscfad.tdscf.rhf.TDA
        • pyscfad.tdscf.rhf.TDBase
        • pyscfad.tdscf.rhf.cis_ovlp
        • pyscfad.tdscf.rhf.gen_tda_hop
        • pyscfad.tdscf.rhf.gen_tda_operation
        • pyscfad.tdscf.rhf.get_ab
  • Tools
    • pyscfad.tools
      • pyscfad.tools.linear_solver
        • pyscfad.tools.linear_solver.GMRESDisp
        • pyscfad.tools.linear_solver.gen_gmres
        • pyscfad.tools.linear_solver.gen_gmres_with_default_kwargs
        • pyscfad.tools.linear_solver.precond_by_hdiag
      • pyscfad.tools.timer
        • pyscfad.tools.timer.Timer
      • pyscfad.tools.util
        • pyscfad.tools.util.rotate_mo1
        • pyscfad.tools.util.rotate_mo1_ov
  • Utility functions
    • pyscfad.util
      • pyscfad.util.is_tracer
      • pyscfad.util.pytree_node
      • pyscfad.util.to_pyscf
  • XTB models
    • pyscfad.xtb
      • pyscfad.xtb.basis
        • pyscfad.xtb.basis.get_basis_filename
      • pyscfad.xtb.data
        • pyscfad.xtb.data.elements
        • pyscfad.xtb.data.radii
      • pyscfad.xtb.kxtb
        • pyscfad.xtb.kxtb.GFN1KXTB
        • pyscfad.xtb.kxtb.KXTB
        • pyscfad.xtb.kxtb.EHT_PI_GFN1
        • pyscfad.xtb.kxtb.energy_nuc_GFN1
        • pyscfad.xtb.kxtb.gamma_GFN1
        • pyscfad.xtb.kxtb.mulliken_charge
      • pyscfad.xtb.param
        • pyscfad.xtb.param.Element
        • pyscfad.xtb.param.GFN1MolParam
        • pyscfad.xtb.param.GFN1Param
        • pyscfad.xtb.param.cn_d3
        • pyscfad.xtb.param.load_param
      • pyscfad.xtb.qbroyden
        • pyscfad.xtb.qbroyden.normalize_tot_charge
        • pyscfad.xtb.qbroyden.scf
      • pyscfad.xtb.util
        • pyscfad.xtb.util.aoslice_by_shell
        • pyscfad.xtb.util.atom_to_ao_indices
        • pyscfad.xtb.util.atom_to_ao_indices_2d
        • pyscfad.xtb.util.atom_to_bas_indices
        • pyscfad.xtb.util.atom_to_bas_indices_2d
        • pyscfad.xtb.util.bas_to_ao_indices
        • pyscfad.xtb.util.bas_to_ao_indices_2d
        • pyscfad.xtb.util.ke_cutoff_ewald
        • pyscfad.xtb.util.load_global_element_pair_params
        • pyscfad.xtb.util.load_global_params
        • pyscfad.xtb.util.load_global_shell_pair_params
        • pyscfad.xtb.util.load_global_shell_pair_params_gfn1
        • pyscfad.xtb.util.load_unique_element_params
        • pyscfad.xtb.util.load_unique_element_shell_params
        • pyscfad.xtb.util.mask_atom_pairs
        • pyscfad.xtb.util.mask_valence_shell_gfn1
        • pyscfad.xtb.util.r_and_inv_r
        • pyscfad.xtb.util.rcut_enuc_GFN1
        • pyscfad.xtb.util.rcut_erfc_over_r
        • pyscfad.xtb.util.unique_bas_to_bas_indices
        • pyscfad.xtb.util.unique_element_to_atom_indices
        • pyscfad.xtb.util.unique_l_to_bas_indices
      • pyscfad.xtb.xtb
        • pyscfad.xtb.xtb.GFN1XTB
        • pyscfad.xtb.xtb.XTB
        • pyscfad.xtb.xtb.EHT_Hdiag_GFN1
        • pyscfad.xtb.xtb.EHT_PI_GFN1
        • pyscfad.xtb.xtb.EHT_X_GFN1
        • pyscfad.xtb.xtb.EHT_Y_GFN1
        • pyscfad.xtb.xtb.gamma_GFN1
        • pyscfad.xtb.xtb.mulliken_charge
        • pyscfad.xtb.xtb.sum_shell_charges
        • pyscfad.xtb.xtb.tot_valence_electrons
  • API reference
  • XTB models
  • pyscfad.xtb
  • pyscfad.xtb.xtb
  • pyscfad.xtb.xtb.EHT_X_GFN1

pyscfad.xtb.xtb.EHT_X_GFN1#

pyscfad.xtb.xtb.EHT_X_GFN1(mol, param)[source]#
Parameters:

  • mol (MoleLite)

  • param (GFN1MolParam)

Return type:

Array

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