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, ...])
`compute_phi`(self, arg0, arg1, arg2)	Calculate the value of all basis functions at a given point x, y, and z
`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[, local, molecule])	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)¶

compute_phi(self: psi4.core.BasisSet, arg0: float, arg1: float, arg2: float) → numpy.ndarray¶: Calculate the value of all basis functions at a given point x, y, and z

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.

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

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

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, local: str = '', molecule: psi4.core.Molecule = None) → int¶: Returns the number of orbital (non-ECP) frozen core electrons. For a given molecule and 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.

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

Return the si’th Gaussian shell

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.