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
ecp_shell(self, si) Return the si’th ECP shell
ecp_shell_on_center(self, c, i) Return the i’th ECP shell on center.
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_ecp_shell_on_center(self, i) Return the number of ECP shells on a given center
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_on_center(self, c, i) Return the i’th shell on center.
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)
static construct_from_pydict(arg0: psi4.core.Molecule, arg1: dict, arg2: int) → psi4.core.BasisSet

docstring

ecp_shell(self: psi4.core.BasisSet, si: int) → psi4.core.GaussianShell

Return the si’th ECP shell

ecp_shell_on_center(self: psi4.core.BasisSet, c: int, i: int) → int

Return the i’th ECP shell on center.

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?

static 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.

  1. 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_ecp_shell_on_center(self: psi4.core.BasisSet, i: int) → int

Return the number of ECP shells on a given center

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

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

Return the si’th Gaussian shell on center

shell_on_center(self: psi4.core.BasisSet, c: int, i: int) → int

Return the i’th 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

static 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)
static construct_from_pydict(arg0: psi4.core.Molecule, arg1: dict, arg2: int) → psi4.core.BasisSet

docstring

ecp_shell(self: psi4.core.BasisSet, si: int) → psi4.core.GaussianShell

Return the si’th ECP shell

ecp_shell_on_center(self: psi4.core.BasisSet, c: int, i: int) → int

Return the i’th ECP shell on center.

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?

static 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.

  1. 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_ecp_shell_on_center(self: psi4.core.BasisSet, i: int) → int

Return the number of ECP shells on a given center

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

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

Return the si’th Gaussian shell on center

shell_on_center(self: psi4.core.BasisSet, c: int, i: int) → int

Return the i’th 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

static 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.