Marker-Method Calculations for Electrical Levels Using Gaussian-Orbital Basis Sets

2006 ◽  
pp. 69-94 ◽  
Author(s):  
J.P. Goss M.J. Shaw ◽  
P.R. Briddon
Keyword(s):  
Basis Sets ◽  
Orbital Basis ◽  
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.

scholarly journals Quasiparticle band structures and lifetimes in noble metals using Gaussian orbital basis sets

2010 ◽  
Vol 81 (12) ◽  
Author(s):  
Zhijun Yi ◽  
Yuchen Ma ◽  
Michael Rohlfing ◽  
V. M. Silkin ◽  
E. V. Chulkov
Keyword(s):  
Noble Metals ◽  
Basis Sets ◽  
Band Structures ◽  
Orbital Basis ◽  
Quasiparticle Band ◽  
Gaussian Orbital

Gaussian-Orbital Basis Sets for the First-Row Transition-Metal Atoms

1969 ◽  
Vol 51 (4) ◽  
pp. 1311-1318 ◽  
Author(s):  
Harold Basch ◽  
C. J. Hornback ◽  
J. W. Moskowitz
Keyword(s):  
Transition Metal ◽  
Basis Sets ◽  
Orbital Basis ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Gaussian Orbital

scholarly journals Analysis of atomic orbital basis sets from the projection of plane-wave results

1996 ◽  
Vol 8 (21) ◽  
pp. 3859-3880 ◽  
Author(s):  
Daniel Sánchez-Portal ◽  
Emilio Artacho ◽  
José M Soler
Keyword(s):  
Plane Wave ◽  
Atomic Orbital ◽  
Basis Sets ◽  
Orbital Basis

The harmonic frequencies of benzene. A case for atomic natural orbital basis sets

1997 ◽  
Vol 275 (3-4) ◽  
pp. 414-422 ◽  
Author(s):  
Jan M.L. Martin ◽  
Peter R. Taylor ◽  
Timothy J. Lee
Keyword(s):  
Basis Sets ◽  
Natural Orbital ◽  
Harmonic Frequencies ◽  
Orbital Basis ◽  
Atomic Natural Orbital
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