Py SCF 1.4 Manual
User Manual:
Open the PDF directly: View PDF
Page Count: 275 [warning: Documents this large are best viewed by clicking the View PDF Link!]
- Contents
- An overview of PySCF
- Tutorial
- 1.3 Installation
- gto — Molecular structure and GTO basis
- 1.4.1 Input
- 1.4.2 Program reference
- mole
- class pyscf.gto.mole.M(**kwargs)
- ao_labels
- aoslice_by_atom
- atom_charge
- atom_coord
- atom_nshells
- atom_pure_symbol
- atom_symbol
- atom_shell_ids
- bas_len_cart
- bas_nctr(
- bas_nprim
- cart2sph_coeff
- cart_labels
- format_atom
- format_basis
- gto_norm
- intor
- intor_asymmetric
- intor_by_shell
- intor_symmetric(
- nao_cart(mol)
- nao_nr(mol, cart=False)
- npgto_nr(mol, cart=False)
- offset_2c_by_atom(
- offset_ao_by_atom
- offset_nr_by_atom
- spheric_labels
- tot_electrons
- conc_mol
- pyscf.gto.mole.energy_nuc
- dyall_nuc_mod
- pyscf.gto.mole.intor_cross
- pyscf.gto.mole.is_same_mol
- from_zmatrix
- pyscf.gto.mole.copy(mol)
- energy_nuc
- pyscf.gto.mole.cart2zmat(coord)
- class pyscf.gto.mole.M(**kwargs)
- moleintor
- 1.5 lib — Helper functions, parameters, and C extensions
- 1.5.4 chkfile
- 1.6 scf — Mean-field methods
- 1.7 ao2mo — Integral transformations
- 1.8 mcscf — Multi-configurational self-consistent field
- fci
- symm
- 1.11 df — density fitting
- 1.12 dft — Density functional theory
- 1.13 tddft — Time dependent density functional theory
- 1.14 cc — Coupled cluster
- 1.15 ci — Configuration interaction
- 1.17 fciqmcscf
- 1.18 tools
- 1.19 grad — Analytical nuclear gradients
- 1.20 hessian — Analytical nuclear Hessian
- 1.22 lo — Orbital localization
- 1.23 Miscellaneous
- 1.25 mrpt — Multi-reference perturbation theory
- Benchmark
- General
- Version history
- Python Module Index
- Index
- det_ovlp