# BasisSet

class `psi4.core.``BasisSet`

  Bases: `pybind11_builtins.pybind11_object`

  Contains basis set information

  Methods Summary

  `ao_to_shell`(self, i) | Given a cartesian function (AO) number what shell does it correspond to
  `blend`(self) | Plus-separated string of [basisname] values
  `build`(mol[, key, target, fitrole, other, …]) |
  `construct_from_pydict`(arg0, arg1, arg2) | docstring
  `function_to_center`(self, i) | The atomic center for the i’th function
  `function_to_shell`(self, i) | Given a function number what shell does it correspond to
  `genbas`(self) | Returns basis set per atom in CFOUR format
  `has_ECP`(self) | Whether this basis set object has an ECP associated with it.
  `has_puream`(self) | Spherical harmonics?
  `make_filename`(arg0) | Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added
  `max_am`(self) | Returns maximum angular momentum used
  `max_function_per_shell`(self) | The max number of basis functions in a shell
  `max_nprimitive`(self) | The max number of primitives in a shell
  `molecule`(self) | Molecule object
  `move_atom`(self, arg0, arg1) | Translate a given atom by a given amount.
  `n_ecp_core`(*args, **kwargs) | Overloaded function.
  `n_frozen_core`(self, arg0, arg1) | Returns the number of orbital (non-ECP) frozen core electrons.
  `name`(self) | Callback handle, may represent string or function
  `nao`(self) | Returns number of atomic orbitals (Cartesian)
  `nbf`(self) | Returns number of basis functions (Cartesian or spherical depending on has_puream)
  `nprimitive`(self) | Returns total number of primitives in all contractions
  `nshell`(self) | Returns number of shells
  `nshell_on_center`(self, i) | Return the number of shells on a given center
  `print_detail_out`(self) | Prints detailed basis set info to outfile
  `print_out`(self) | Prints basis set info to outfile
  `shell`(*args, **kwargs) | Overloaded function.
  `shell_to_ao_function`(self, i) | Return the function number for the first function for the i’th shell
  `shell_to_basis_function`(self, i) | Given a shell return its first basis function
  `shell_to_center`(self, i) | Return the atomic center for the i’th shell
  `zero_ao_basis_set`() | Returns a BasisSet object that actually has a single s-function at the origin with an exponent of 0.0 and contraction of 1.0.

  Methods Documentation

  `ao_to_shell`(self: psi4.core.BasisSet, i: int) → int

    Given a cartesian function (AO) number what shell does it correspond to

  `blend`(self: psi4.core.BasisSet) → str

    Plus-separated string of [basisname] values

  static `build`(mol, key=None, target=None, fitrole='ORBITAL', other=None, puream=-1, return_atomlist=False, quiet=False)
  `construct_from_pydict`(arg0: psi4.core.Molecule, arg1: dict, arg2: int) → psi4.core.BasisSet

    docstring

  `function_to_center`(self: psi4.core.BasisSet, i: int) → int

    The atomic center for the i’th function

  `function_to_shell`(self: psi4.core.BasisSet, i: int) → int

    Given a function number what shell does it correspond to

  `genbas`(self: psi4.core.BasisSet) → str

    Returns basis set per atom in CFOUR format

  `has_ECP`(self: psi4.core.BasisSet) → bool

    Whether this basis set object has an ECP associated with it.

  `has_puream`(self: psi4.core.BasisSet) → bool

    Spherical harmonics?

  `make_filename`(arg0: str) → str

    Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added

  `max_am`(self: psi4.core.BasisSet) → int

    Returns maximum angular momentum used

  `max_function_per_shell`(self: psi4.core.BasisSet) → int

    The max number of basis functions in a shell

  `max_nprimitive`(self: psi4.core.BasisSet) → int

    The max number of primitives in a shell

  `molecule`(self: psi4.core.BasisSet) → psi4.core.Molecule

    Molecule object

  `move_atom`(self: psi4.core.BasisSet, arg0: int, arg1: psi4.core.Vector3) → None

    Translate a given atom by a given amount. Does not affect the underlying molecule object.

  `n_ecp_core`(*args, **kwargs)

    Overloaded function.

    1. n_ecp_core(self: psi4.core.BasisSet) -> int

    Returns the total number of core electrons associated with all ECPs in this basis.

    2. n_ecp_core(self: psi4.core.BasisSet, arg0: str) -> int

    Returns the number of core electrons associated with any ECP on the specified atom type for this basis set.

  `n_frozen_core`(self: psi4.core.BasisSet, arg0: str, arg1: psi4.core.Molecule) → int

    Returns the number of orbital (non-ECP) frozen core electrons. For a given molecule and |globals__freeze_core|, (n_ecp_core()/2 + n_frozen_core()) = constant.

  `name`(self: psi4.core.BasisSet) → str

    Callback handle, may represent string or function

  `nao`(self: psi4.core.BasisSet) → int

    Returns number of atomic orbitals (Cartesian)

  `nbf`(self: psi4.core.BasisSet) → int

    Returns number of basis functions (Cartesian or spherical depending on has_puream)

  `nprimitive`(self: psi4.core.BasisSet) → int

    Returns total number of primitives in all contractions

  `nshell`(self: psi4.core.BasisSet) → int

    Returns number of shells

  `nshell_on_center`(self: psi4.core.BasisSet, i: int) → int

    Return the number of shells on a given center

  `print_detail_out`(self: psi4.core.BasisSet) → None

    Prints detailed basis set info to outfile

  `print_out`(self: psi4.core.BasisSet) → None

    Prints basis set info to outfile

  `shell`(*args, **kwargs)

    Overloaded function.

    1. shell(self: psi4.core.BasisSet, si: int) -> psi4.core.GaussianShell

    Return the si’th Gaussian shell

    2. shell(self: psi4.core.BasisSet, center: int, si: int) -> psi4.core.GaussianShell

    Return the si’th Gaussian shell on center

  `shell_to_ao_function`(self: psi4.core.BasisSet, i: int) → int

    Return the function number for the first function for the i’th shell

  `shell_to_basis_function`(self: psi4.core.BasisSet, i: int) → int

    Given a shell return its first basis function

  `shell_to_center`(self: psi4.core.BasisSet, i: int) → int

    Return the atomic center for the i’th shell

  `zero_ao_basis_set`() → psi4.core.BasisSet

    Returns a BasisSet object that actually has a single s-function at the origin with an exponent of 0.0 and contraction of 1.0.

  `ao_to_shell`(self: psi4.core.BasisSet, i: int) → int

    Given a cartesian function (AO) number what shell does it correspond to

  `blend`(self: psi4.core.BasisSet) → str

    Plus-separated string of [basisname] values

  static `build`(mol, key=None, target=None, fitrole='ORBITAL', other=None, puream=-1, return_atomlist=False, quiet=False)
  `construct_from_pydict`(arg0: psi4.core.Molecule, arg1: dict, arg2: int) → psi4.core.BasisSet

    docstring

  `function_to_center`(self: psi4.core.BasisSet, i: int) → int

    The atomic center for the i’th function

  `function_to_shell`(self: psi4.core.BasisSet, i: int) → int

    Given a function number what shell does it correspond to

  `genbas`(self: psi4.core.BasisSet) → str

    Returns basis set per atom in CFOUR format

  `has_ECP`(self: psi4.core.BasisSet) → bool

    Whether this basis set object has an ECP associated with it.

  `has_puream`(self: psi4.core.BasisSet) → bool

    Spherical harmonics?

  `make_filename`(arg0: str) → str

    Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added

  `max_am`(self: psi4.core.BasisSet) → int

    Returns maximum angular momentum used

  `max_function_per_shell`(self: psi4.core.BasisSet) → int

    The max number of basis functions in a shell

  `max_nprimitive`(self: psi4.core.BasisSet) → int

    The max number of primitives in a shell

  `molecule`(self: psi4.core.BasisSet) → psi4.core.Molecule

    Molecule object

  `move_atom`(self: psi4.core.BasisSet, arg0: int, arg1: psi4.core.Vector3) → None

    Translate a given atom by a given amount. Does not affect the underlying molecule object.

  `n_ecp_core`(*args, **kwargs)

    Overloaded function.

    1. n_ecp_core(self: psi4.core.BasisSet) -> int

    Returns the total number of core electrons associated with all ECPs in this basis.

    2. n_ecp_core(self: psi4.core.BasisSet, arg0: str) -> int

    Returns the number of core electrons associated with any ECP on the specified atom type for this basis set.

  `n_frozen_core`(self: psi4.core.BasisSet, arg0: str, arg1: psi4.core.Molecule) → int

    Returns the number of orbital (non-ECP) frozen core electrons. For a given molecule and |globals__freeze_core|, (n_ecp_core()/2 + n_frozen_core()) = constant.

  `name`(self: psi4.core.BasisSet) → str

    Callback handle, may represent string or function

  `nao`(self: psi4.core.BasisSet) → int

    Returns number of atomic orbitals (Cartesian)

  `nbf`(self: psi4.core.BasisSet) → int

    Returns number of basis functions (Cartesian or spherical depending on has_puream)

  `nprimitive`(self: psi4.core.BasisSet) → int

    Returns total number of primitives in all contractions

  `nshell`(self: psi4.core.BasisSet) → int

    Returns number of shells

  `nshell_on_center`(self: psi4.core.BasisSet, i: int) → int

    Return the number of shells on a given center

  `print_detail_out`(self: psi4.core.BasisSet) → None

    Prints detailed basis set info to outfile

  `print_out`(self: psi4.core.BasisSet) → None

    Prints basis set info to outfile

  `shell`(*args, **kwargs)

    Overloaded function.

    1. shell(self: psi4.core.BasisSet, si: int) -> psi4.core.GaussianShell

    Return the si’th Gaussian shell

    2. shell(self: psi4.core.BasisSet, center: int, si: int) -> psi4.core.GaussianShell

    Return the si’th Gaussian shell on center

  `shell_to_ao_function`(self: psi4.core.BasisSet, i: int) → int

    Return the function number for the first function for the i’th shell

  `shell_to_basis_function`(self: psi4.core.BasisSet, i: int) → int

    Given a shell return its first basis function

  `shell_to_center`(self: psi4.core.BasisSet, i: int) → int

    Return the atomic center for the i’th shell

  `zero_ao_basis_set`() → psi4.core.BasisSet

    Returns a BasisSet object that actually has a single s-function at the origin with an exponent of 0.0 and contraction of 1.0.