tblite_basis_slater Module Reference

Implements expansion of Slater functions to contracted Gaussian functions. More...

Data Types
interface	slater_to_gauss

Variables
type(enum_sto_expansion), parameter, public	sto_expansion = enum_sto_expansion()
	Actual enumerator for the sets of STO-NG expansion coefficients.

Detailed Description

Implements expansion of Slater functions to contracted Gaussian functions.

All the coefficients are taken from:

Robert F. Stewart, Small Gaussian Expansions of Slater-Type Orbitals, J. Chem. Phys. 52, 431-438 (1970). DOI: 10.1063/1.1672702

Alternatively, the six primitive expansions of the 4sp and 5sp shells with shared exponents for the s- and p-functions can be selected. taken for the 4sp shells from:

William J. Pietro, Beverly A. Levi, Warren J. Hehre, Robert F. Stewart, Inorg. Chem. 19, 2225-2229 (1980). DOI: 10.1021/ic50210a005

and for the 5sp shells from:

William J. Pietro, Edward S. Blurock, Robert F. Hout, Warren J. Hehre, Douglas J. DeFrees, Robert F. Stewart, Inorg. Chem. 20, 3650-3654 (1981). DOI: 10.1021/ic50225a013