Atomic electronegativity based on hardness and floating spherical gaussian orbital approach

2021 ◽  
Author(s):  
Varsha Kumari ◽  
Tanupriya Singh ◽  
Saroj Devi ◽  
Hiteshi Tandon ◽  
Martín Labarca ◽  
...  
Keyword(s):  
Gaussian Orbital

A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach

2021 ◽  
Vol 6 (22) ◽  
pp. 5622-5627
Author(s):  
Hiteshi Tandon ◽  
Martín Labarca ◽  
Tanmoy Chakraborty
Keyword(s):  
Gaussian Orbital

The electronic structure of polymers by the FSGO (Floating Spherical Gaussian Orbital) method

1980 ◽  
Vol 57 (1) ◽  
pp. 43-51 ◽  
Author(s):  
David R. Armstrong ◽  
John Jamieson ◽  
Peter G. Perkins
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Gaussian Orbital

Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn–Sham potential basis sets

2013 ◽  
Vol 91 (9) ◽  
pp. 907-915 ◽  
Author(s):  
Anguang Hu ◽  
Brett I. Dunlap
Keyword(s):  
Angular Momentum ◽  
Basis Function ◽  
Basis Sets ◽  
Factors Associated ◽  
Orbital Basis ◽  
Type Integral ◽  
Molecular Integrals ◽  
Potential Basis ◽  
Atom Position ◽  
Gaussian Orbital

Three-center integrals over Gaussian orbital and Kohn–Sham (KS) basis sets are reviewed. An orbital basis function carries angular momentum about its atomic center. That angular momentum is created by solid harmonic differentiation with respect to the center of an s-type basis function. That differentiation can be brought outside any purely s-type integral, even nonlocal pseudopotential integrals. Thus the angular factors associated with angular momentum and differentiation with respect to atom position can be pulled outside loops over orbital and KS Gaussian exponents.

Use of pseudopotentials within the floating spherical Gaussian orbital method: Calculations on methane

1976 ◽  
Vol 65 (11) ◽  
pp. 4467-4469 ◽  
Author(s):  
Sid Topiol ◽  
Arthur A. Frost ◽  
Mark A. Ratner ◽  
Jules W. Moskowitz
Keyword(s):  
Orbital Method ◽  
Gaussian Orbital
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