scholarly journals Erratum: Comment on the Translation of Slater‐Type Atomic Orbitals

1972 ◽  
Vol 57 (8) ◽  
pp. 3586-3586
Author(s):  
Walter England ◽  
Klaus Ruedenberg
Keyword(s):  
Slater Type ◽  
Atomic Orbitals

Exact Gaussian expansions of Slater-type atomic orbitals

2002 ◽  
Vol 23 (10) ◽  
pp. 1007-1012 ◽  
Author(s):  
Andr� Severo Pereira Gomes ◽  
Rog�rio Custodio
Keyword(s):  
Slater Type ◽  
Atomic Orbitals

Overlap Integrals over Slater‐Type Atomic Orbitals

1968 ◽  
Vol 49 (10) ◽  
pp. 4301-4305 ◽  
Author(s):  
David M. Silver ◽  
Klaus Ruedenberg
Keyword(s):  
Overlap Integrals ◽  
Slater Type ◽  
Atomic Orbitals

scholarly journals Genäherte natürliche Orbitale für die Grundzustände von Li und Li-; Elektronenaffinität von Li- / Approximate natural orbitals for the groundstates of li and li-; electron-affinity of li-

1972 ◽  
Vol 27 (5) ◽  
pp. 843-849 ◽  
Author(s):  
Norbert Grün
Keyword(s):  
Electron Affinity ◽  
Secular Equation ◽  
Slater Type ◽  
Density Matrices ◽  
Natural Orbitals ◽  
Atomic Orbitals ◽  
First Order

Abstract Starting from a set of Slater-type atomic orbitals with seven s-, four p-, one d- and one f-type functions the total wavefunction is constructed by a C I-calculation. The highest degree of the secular equation is 84 for Li (2S) and 142 for Li- (1S). By diagonalizing the first-order density matrices approximate natural orbitals are obtained. These are analysed and used again in a further C I-calculation. The best values for the electron-affinity are 0.572 eV and 0.614 eV. For the latter value only the correlaton energy of the L-shell of Li- is considered

Useful Integrals for Ab-Initio Molecular Quantum Similarity Measurements Using Slater Type Atomic Orbitals

2003 ◽  
Vol 02 (02) ◽  
pp. 147-161 ◽  
Author(s):  
Lilian Berlu ◽  
Philip Hoggan
Keyword(s):  
Ab Initio ◽  
Similarity Function ◽  
Slater Type Orbitals ◽  
Quantum Similarity ◽  
Overlap Integrals ◽  
Single Center ◽  
Slater Type ◽  
Atomic Orbitals ◽  
Dirac Delta ◽  
Molecular Quantum Similarity

Molecular quantum similarity measurements are based on a quantitative comparison of the one-electron densities of two molecules superposed and aligned to optimize a well-defined similarity function. In most previous work the densities have been related using a Dirac delta leading to the overlap-like quantum similarity function. The densities for the two molecules compared have generally been approximated often with a simple LCAO of s-gaussian functions. In this work, we present a one center two range expansion method for the evaluation of the overlap integrals involved in the overlap-like quantum similarity function over Slater type orbitals (STO). The single center and three types of two-center overlap integrals (involving four atomic orbitals; two in each molecule) have led to finite sums using a single center approach combined with selection rules obtained by analysis of orbital angular momentum (conservation). The three- and four-center integrals are also obtained analytically but involve infinite sums which require further study before leading to a complete set of integral codes for ab-initio quantum similarity.

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