Downfolding and N-ization of Basis Sets of Slater Type Orbitals

2007 ◽  
Author(s):  
Eva Zurek ◽  
Jochen Autschbach ◽  
Ole Krogh Andersen ◽  
Theodore E. Simos ◽  
George Maroulis
Keyword(s):  
Basis Sets ◽  
Slater Type Orbitals ◽  
Slater Type

Polarized basis sets of Slater-type orbitals: H to Ne atoms

2003 ◽  
Vol 24 (7) ◽  
pp. 859-868 ◽  
Author(s):  
I. Ema ◽  
J. M. García de la Vega ◽  
G. Ramírez ◽  
R. López ◽  
J. Fernández Rico ◽  
...  
Keyword(s):  
Basis Sets ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Polarized Basis Sets

Momentum-Density Studies of Some Compounds with Triatomic Linear Anions

1993 ◽  
Vol 48 (1-2) ◽  
pp. 325-333
Author(s):  
R. O. Horenian ◽  
W. Weyrich
Keyword(s):  
Form Factors ◽  
Momentum Density ◽  
Basis Sets ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Interionic Interaction ◽  
Hartree Fock ◽  
Free Ions ◽  
Different Types ◽  
Powder Samples

Abstract High-purity powder samples of lithium and sodium azide (LiN3 , NaN3), cyanate (LiOCN, NaOCN) and hydrogen fluoride (LiFHF, NaFHF) were studied by means of 59.54 keV Compton spectroscopy. The measured isotropic Compton profiles were corrected for multiple scattering and transformed to spherically averaged reciprocal form factors Ba(s).The experimental results are compared with theoretical reciprocal form factors obtained from Hartree-Fock calculations with different types of basis sets (Gaussian-and Slater-type orbitals, with and without polarisation functions) both for the free ions and for several kinds of clusters. The importance of intraionic and interionic interaction for the description of chemical bonding in these compounds is pointed out and discussed.

Polyatomic SCF Calculations Utilizing Anisotropic Basis Sets of Slater‐type Orbitals

1969 ◽  
Vol 51 (12) ◽  
pp. 5229-5235 ◽  
Author(s):  
Eugene Switkes ◽  
Richard M. Stevens ◽  
William N. Lipscomb
Keyword(s):  
Basis Sets ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Scf Calculations

Canonical two-range addition theorem for slater-type orbitals

2012 ◽  
Vol 113 (1) ◽  
pp. 71-75 ◽  
Author(s):  
Daniel Gebremedhin ◽  
Charles Weatherford
Keyword(s):  
Addition Theorem ◽  
Slater Type Orbitals ◽  
Slater Type

scholarly journals Use of lined-up auxiliary functions in the evaluation of overlap integrals over integer and non-integer n Slater type orbitals

2019 ◽  
Vol 12 ◽  
pp. 298-301
Author(s):  
Israfil I. Guseinov ◽  
Zekayi Andıç ◽  
Bahtiyar A. Mamedov ◽  
Nurşen Seçkin Görgün
Keyword(s):  
Slater Type Orbitals ◽  
Overlap Integrals ◽  
Slater Type ◽  
Auxiliary Functions
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