AccurateLCAO ground state calculations of HeH2+ using slater-type orbitals

1993 ◽  
Vol 48 (S27) ◽  
pp. 755-758 ◽  
Author(s):  
Babak Etemadi ◽  
Herbert W. Jones
Keyword(s):  
Ground State ◽  
Slater Type Orbitals ◽  
Slater Type

Ab Initio-Rechnungen zum F2-Molekül/ Different ab-initio calculations for the ground-state and some excited states of the F2-molecule

1973 ◽  
Vol 28 (5) ◽  
pp. 704-708 ◽  
Author(s):  
E. Kasseckert
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Good Description ◽  
Basis Functions ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Ci Calculations ◽  
Potential Curves ◽  
Higher Excited States

For the ground-state and the lower lying excited states of the fluorine-molecule VB -CI calculations with Slater-type orbitals and SCF -CI calculations with contracted Gauß-Lobe functions have been carried out. The SCF -CI method yields a fairly good description of the ground-state. But it is rather difficult to decide whether the SCF -CI calculations of the excited states are accurate or not. The discussion of the potential-curves of some higher excited states leads to the conjecture that the experimentally observed orange band-systems may belong to two transitions1Σg-→ 1Πu and 1Σu+ → 1Πg.But this should be checked in further calculations which must include higher orbitals as basis functions.

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

Representation of Kohn–Sham free atom eigenfunctions by Slater-type orbitals

2008 ◽  
Vol 108 (9) ◽  
pp. 1465-1476
Author(s):  
Zbigniew Romanowski ◽  
Abraham F. Jalbout
Keyword(s):  
Free Atom ◽  
Slater Type Orbitals ◽  
Slater Type
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