Reduced hamiltonian orbitals. II. Optimal orbital basis sets for the many-electron problem

1978 ◽  
Vol 13 (6) ◽  
pp. 777-790 ◽  
Author(s):  
Ilyas Absar
Keyword(s):  
Basis Sets ◽  
Orbital Basis ◽  
The Many

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 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

Atomic orbital basis sets for use with effective core potentials

2000 ◽  
Vol 77 (2) ◽  
pp. 516-520 ◽  
Author(s):  
J.-P. Blaudeau ◽  
S. R. Brozell ◽  
S. Matsika ◽  
Z. Zhang ◽  
R. M. Pitzer
Keyword(s):  
Atomic Orbital ◽  
Basis Sets ◽  
Orbital Basis ◽  
Effective Core Potentials
Sign in / Sign up

Export Citation Format

Share Document