Modules
Structs
#BasCell
BasCell.angular_momentum: The angular momentums of the GTOs in this cell BasCell.exponents: The exponents BasCell.coefficients: The coefficients
BasCell has the same organization structure of the basis set files from the basis set exchange (BSE)
BasCell.function_type: “gto_spherical” or “gto”
BasCell.region:BasCell.angular_momentum: The angular momentums of the GTOs in this cell BasCell.exponents: The exponents BasCell.coefficients: The coefficients
BasInfo
#Basis4Elem
Basis4Elem contains all informations of the GTO basis functions located in a given element
self.electron_shells: the GTO basis functions organized cell by cell BasCell
self.references: The reference of each basis cell.
self.global_index: The global index for the given atomFunctions
Normalization factor for GTO radial part g=r^l e^{-\alpha r^2}