Optimized effective potentials from electron densities in finite basis sets

2007 ◽  
Vol 127 (17) ◽  
pp. 174101 ◽  
Author(s):  
Felipe A. Bulat ◽  
Tim Heaton-Burgess ◽  
Aron J. Cohen ◽  
Weitao Yang
Keyword(s):  
Finite Basis ◽  
Basis Sets ◽  
Electron Densities ◽  
Effective Potentials

scholarly journals Optimized Effective Potentials in Finite Basis Sets

2007 ◽  
Vol 98 (25) ◽  
Author(s):  
Tim Heaton-Burgess ◽  
Felipe A. Bulat ◽  
Weitao Yang
Keyword(s):  
Finite Basis ◽  
Basis Sets ◽  
Effective Potentials

Finite basis sets for the Dirac equation constructed fromBsplines

1988 ◽  
Vol 37 (2) ◽  
pp. 307-315 ◽  
Author(s):  
W. R. Johnson ◽  
S. A. Blundell ◽  
J. Sapirstein
Keyword(s):  
Dirac Equation ◽  
Finite Basis ◽  
Basis Sets

Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms

1992 ◽  
Vol 70 (2) ◽  
pp. 612-630 ◽  
Author(s):  
Walter J. Stevens ◽  
Morris Krauss ◽  
Harold Basch ◽  
Paul G. Jasien
Keyword(s):  
Atomic Orbital ◽  
Basis Sets ◽  
Excitation Energies ◽  
Effective Potentials ◽  
Hartree Fock ◽  
The Third ◽  
Atomic Excitation ◽  
Core Electrons ◽  
Atomic Wavefunctions ◽  
Molecular Calculations

Relativistic compact effective potentials (RCEP), which replace the atomic core electrons in molecular calculations, have been derived from numerical Dirac–Fock atomic wavefunctions using shape-consistent valence pseudo-orbitals and an optimizing procedure based on an energy-overlap functional. Potentials are presented for the third-, fourth-, and fifth-row atoms of the Periodic Table (excluding the lanthanide series). The efficiency of molecular calculations is enhanced by using compact Gaussian expansions (no more than three terms) to represent the radial components of the potentials, and energy-optimized, shared-exponent, contracted-Gaussian atomic orbital basis sets. Transferability of the potentials has been tested by comparing calculated atomic excitation energies and ionization potentials with values obtained from numerical relativistic Hartree–Fock calculations. For the alkali and alkaline earth atoms, core polarization potentials (CPP) have been derived which may be added to the RCEP to make possible accurate molecular calculations without explicitly including core-valence correlating configurations in the wavefunction. Keywords: model potentials, effective core potentials, transition metals, relativistic calculations.

scholarly journals Gauge origin independence in finite basis sets and perturbation theory

2017 ◽  
Vol 683 ◽  
pp. 536-542 ◽  
Author(s):  
Lasse Kragh Sørensen ◽  
Roland Lindh ◽  
Marcus Lundberg
Keyword(s):  
Perturbation Theory ◽  
Finite Basis ◽  
Basis Sets
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