GaussianShell¶

class psi4.core.GaussianShell¶

Bases: pybind11_builtins.pybind11_object

Class containing information about basis functions

Attributes Summary

`AMCHAR`	The upper-case character symbol for the angular momentum of the given contraction
`am`	The angular momentum of the given contraction
`amchar`	The character symbol for the angular momentum of the given contraction
`function_index`	Basis function index where this shell starts.
`ncartesian`	Total number of basis functions if this shell was Cartesian
`ncenter`	Returns atom number this shell is on
`nfunction`	Total number of basis functions
`nprimitive`	The number of primitive gaussians

Methods Summary

`coef`(self, pi)	Return coefficient of the pi’th primitive
`erd_coef`(self, pi)	Return ERD normalized coefficient of pi’th primitive
`exp`(self, prim)	Returns the exponent of the given primitive
`is_cartesian`(self)	Returns true if the contraction is Cartesian
`is_pure`(self)	Returns true if the contraction is pure, i.e.
`original_coef`(self, pi)	Return unnormalized coefficient of the pi’th primitive

Attributes Documentation

AMCHAR¶: The upper-case character symbol for the angular momentum of the given contraction

amchar¶: The character symbol for the angular momentum of the given contraction

Methods Documentation

coef(self: psi4.core.GaussianShell, pi: int) → float¶: Return coefficient of the pi’th primitive

erd_coef(self: psi4.core.GaussianShell, pi: int) → float¶: Return ERD normalized coefficient of pi’th primitive

exp(self: psi4.core.GaussianShell, prim: int) → float¶: Returns the exponent of the given primitive

is_cartesian(self: psi4.core.GaussianShell) → bool¶: Returns true if the contraction is Cartesian

is_pure(self: psi4.core.GaussianShell) → bool¶: Returns true if the contraction is pure, i.e. a spherical harmonic basis function

original_coef(self: psi4.core.GaussianShell, pi: int) → float¶: Return unnormalized coefficient of the pi’th primitive

AMCHAR: The upper-case character symbol for the angular momentum of the given contraction

amchar: The character symbol for the angular momentum of the given contraction

coef(self: psi4.core.GaussianShell, pi: int) → float: Return coefficient of the pi’th primitive

erd_coef(self: psi4.core.GaussianShell, pi: int) → float: Return ERD normalized coefficient of pi’th primitive

exp(self: psi4.core.GaussianShell, prim: int) → float: Returns the exponent of the given primitive

is_cartesian(self: psi4.core.GaussianShell) → bool: Returns true if the contraction is Cartesian

is_pure(self: psi4.core.GaussianShell) → bool: Returns true if the contraction is pure, i.e. a spherical harmonic basis function

original_coef(self: psi4.core.GaussianShell, pi: int) → float: Return unnormalized coefficient of the pi’th primitive